5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid;(1S)-1-[4-[(5S)-2-chloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopenten-1-yl]phenyl]hexan-1-ol;methyl 5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate;methyl 5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-(4-nitrobenzoyl)oxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate

C109H133Cl4NO13S4 — CID 160750343

IUPAC5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid;(1S)-1-[4-[(5S)-2-chloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopenten-1-yl]phenyl]hexan-1-ol;methyl 5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate;methyl 5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-(4-nitrobenzoyl)oxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate
SMILESCCCCC[C@@H](O)c1ccc(C2=C(Cl)CC[C@@H]2CCCc2ccc(C(=O)O)s2)cc1.CCCCC[C@@H](O)c1ccc(C2=C(Cl)CC[C@@H]2CCCc2ccc(C(=O)OC)s2)cc1.CCCCC[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(C2=C(Cl)CC[C@@H]2CCCc2ccc(C(=O)OC)s2)cc1.CCCCC[C@H](O)c1ccc(C2=C(Cl)CC[C@@H]2CCCc2ccc(C)s2)cc1
InChIInChI=1S/C33H36ClNO6S.C26H33ClO3S.C25H31ClO3S.C25H33ClOS/c1-3-4-5-9-29(41-32(36)25-14-17-26(18-15-25)35(38)39)22-10-12-24(13-11-22)31-23(16-20-28(31)34)7-6-8-27-19-21-30(42-27)33(37)40-2;1-3-4-5-9-23(28)18-10-12-20(13-11-18)25-19(14-16-22(25)27)7-6-8-21-15-17-24(31-21)26(29)30-2;1-2-3-4-8-22(27)17-9-11-19(12-10-17)24-18(13-15-21(24)26)6-5-7-20-14-16-23(30-20)25(28)29;1-3-4-5-9-24(27)19-11-13-21(14-12-19)25-20(15-17-23(25)26)7-6-8-22-16-10-18(2)28-22/h10-15,17-19,21,23,29H,3-9,16,20H2,1-2H3;10-13,15,17,19,23,28H,3-9,14,16H2,1-2H3;9-12,14,16,18,22,27H,2-8,13,15H2,1H3,(H,28,29);10-14,16,20,24,27H,3-9,15,17H2,1-2H3/t23-,29+;19-,23+;18-,22+;20-,24-/m0000/s1
InChIKeyRWSRRVAJKLVAQT-ZDGKTGPPSA-N
MW1935.34 g/mol
LogP32.33
Rot. Bonds46

About 5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid;(1S)-1-[4-[(5S)-2-chloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopenten-1-yl]phenyl]hexan-1-ol;methyl 5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate;methyl 5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-(4-nitrobenzoyl)oxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate

5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid;(1S)-1-[4-[(5S)-2-chloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopenten-1-yl]phenyl]hexan-1-ol;methyl 5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate;methyl 5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-(4-nitrobenzoyl)oxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate (PubChem CID 160750343) has the molecular formula C109H133Cl4NO13S4 and a molecular weight of 1935.34 g/mol. Its IUPAC name is 5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid;(1S)-1-[4-[(5S)-2-chloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopenten-1-yl]phenyl]hexan-1-ol;methyl 5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate;methyl 5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-(4-nitrobenzoyl)oxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Name5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid;(1S)-1-[4-[(5S)-2-chloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopenten-1-yl]phenyl]hexan-1-ol;methyl 5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate;methyl 5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-(4-nitrobenzoyl)oxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate
PubChem CID160750343
Molecular FormulaC109H133Cl4NO13S4
Molecular Weight1935.34 g/mol
Exact Mass1931.74
IUPAC Name5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid;(1S)-1-[4-[(5S)-2-chloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopenten-1-yl]phenyl]hexan-1-ol;methyl 5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate;methyl 5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-(4-nitrobenzoyl)oxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate
SMILESCCCCC[C@@H](O)c1ccc(C2=C(Cl)CC[C@@H]2CCCc2ccc(C(=O)O)s2)cc1.CCCCC[C@@H](O)c1ccc(C2=C(Cl)CC[C@@H]2CCCc2ccc(C(=O)OC)s2)cc1.CCCCC[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(C2=C(Cl)CC[C@@H]2CCCc2ccc(C(=O)OC)s2)cc1.CCCCC[C@H](O)c1ccc(C2=C(Cl)CC[C@@H]2CCCc2ccc(C)s2)cc1
InChIInChI=1S/C33H36ClNO6S.C26H33ClO3S.C25H31ClO3S.C25H33ClOS/c1-3-4-5-9-29(41-32(36)25-14-17-26(18-15-25)35(38)39)22-10-12-24(13-11-22)31-23(16-20-28(31)34)7-6-8-27-19-21-30(42-27)33(37)40-2;1-3-4-5-9-23(28)18-10-12-20(13-11-18)25-19(14-16-22(25)27)7-6-8-21-15-17-24(31-21)26(29)30-2;1-2-3-4-8-22(27)17-9-11-19(12-10-17)24-18(13-15-21(24)26)6-5-7-20-14-16-23(30-20)25(28)29;1-3-4-5-9-24(27)19-11-13-21(14-12-19)25-20(15-17-23(25)26)7-6-8-22-16-10-18(2)28-22/h10-15,17-19,21,23,29H,3-9,16,20H2,1-2H3;10-13,15,17,19,23,28H,3-9,14,16H2,1-2H3;9-12,14,16,18,22,27H,2-8,13,15H2,1H3,(H,28,29);10-14,16,20,24,27H,3-9,15,17H2,1-2H3/t23-,29+;19-,23+;18-,22+;20-,24-/m0000/s1
InChIKeyRWSRRVAJKLVAQT-ZDGKTGPPSA-N
XLogP32.33
TPSA220.03 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds46
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001935.34
LogP ≤ 532.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid;(1S)-1-[4-[(5S)-2-chloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopenten-1-yl]phenyl]hexan-1-ol;methyl 5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate;methyl 5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-(4-nitrobenzoyl)oxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid;(1S)-1-[4-[(5S)-2-chloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopenten-1-yl]phenyl]hexan-1-ol;methyl 5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate;methyl 5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-(4-nitrobenzoyl)oxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate?
The IUPAC name of 5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid;(1S)-1-[4-[(5S)-2-chloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopenten-1-yl]phenyl]hexan-1-ol;methyl 5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate;methyl 5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-(4-nitrobenzoyl)oxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate (CID 160750343) is 5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid;(1S)-1-[4-[(5S)-2-chloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopenten-1-yl]phenyl]hexan-1-ol;methyl 5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate;methyl 5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-(4-nitrobenzoyl)oxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for 5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid;(1S)-1-[4-[(5S)-2-chloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopenten-1-yl]phenyl]hexan-1-ol;methyl 5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate;methyl 5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-(4-nitrobenzoyl)oxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate?
The canonical SMILES for 5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid;(1S)-1-[4-[(5S)-2-chloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopenten-1-yl]phenyl]hexan-1-ol;methyl 5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate;methyl 5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-(4-nitrobenzoyl)oxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate is CCCCC[C@@H](O)c1ccc(C2=C(Cl)CC[C@@H]2CCCc2ccc(C(=O)O)s2)cc1.CCCCC[C@@H](O)c1ccc(C2=C(Cl)CC[C@@H]2CCCc2ccc(C(=O)OC)s2)cc1.CCCCC[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(C2=C(Cl)CC[C@@H]2CCCc2ccc(C(=O)OC)s2)cc1.CCCCC[C@H](O)c1ccc(C2=C(Cl)CC[C@@H]2CCCc2ccc(C)s2)cc1.
What is the InChIKey of 5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid;(1S)-1-[4-[(5S)-2-chloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopenten-1-yl]phenyl]hexan-1-ol;methyl 5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate;methyl 5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-(4-nitrobenzoyl)oxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate?
The InChIKey is RWSRRVAJKLVAQT-ZDGKTGPPSA-N. The full InChI is InChI=1S/C33H36ClNO6S.C26H33ClO3S.C25H31ClO3S.C25H33ClOS/c1-3-4-5-9-29(41-32(36)25-14-17-26(18-15-25)35(38)39)22-10-12-24(13-11-22)31-23(16-20-28(31)34)7-6-8-27-19-21-30(42-27)33(37)40-2;1-3-4-5-9-23(28)18-10-12-20(13-11-18)25-19(14-16-22(25)27)7-6-8-21-15-17-24(31-21)26(29)30-2;1-2-3-4-8-22(27)17-9-11-19(12-10-17)24-18(13-15-21(24)26)6-5-7-20-14-16-23(30-20)25(28)29;1-3-4-5-9-24(27)19-11-13-21(14-12-19)25-20(15-17-23(25)26)7-6-8-22-16-10-18(2)28-22/h10-15,17-19,21,23,29H,3-9,16,20H2,1-2H3;10-13,15,17,19,23,28H,3-9,14,16H2,1-2H3;9-12,14,16,18,22,27H,2-8,13,15H2,1H3,(H,28,29);10-14,16,20,24,27H,3-9,15,17H2,1-2H3/t23-,29+;19-,23+;18-,22+;20-,24-/m0000/s1.
What are the key properties of 5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid;(1S)-1-[4-[(5S)-2-chloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopenten-1-yl]phenyl]hexan-1-ol;methyl 5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate;methyl 5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-(4-nitrobenzoyl)oxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate?
5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid;(1S)-1-[4-[(5S)-2-chloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopenten-1-yl]phenyl]hexan-1-ol;methyl 5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate;methyl 5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-(4-nitrobenzoyl)oxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate has a molecular weight of 1935.34 g/mol, XLogP of 32.33, 46 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid;(1S)-1-[4-[(5S)-2-chloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopenten-1-yl]phenyl]hexan-1-ol;methyl 5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate;methyl 5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-(4-nitrobenzoyl)oxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 160750343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).