(1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylic acid;(1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide;methane;methyl (1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;sulfane

C83H95F4NO8S7 — CID 162258789

IUPAC(1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylic acid;(1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide;methane;methyl (1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;sulfane
SMILESC.C.C.C.COC(=O)[C@]1(c2cccc(F)c2C)C=C(C)CC1.COC(=O)[C@]1(c2cccc(F)c2C)C=C(c2cc3ccccc3s2)CC1.Cc1c(F)cccc1[C@@]1(C(=O)NO)C=C(c2cc3ccccc3s2)CC1.Cc1c(F)cccc1[C@@]1(C(=O)O)C=C(c2cc3ccccc3s2)CC1.S.S.S.S
InChIInChI=1S/C22H19FO2S.C21H18FNO2S.C21H17FO2S.C15H17FO2.4CH4.4H2S/c1-14-17(7-5-8-18(14)23)22(21(24)25-2)11-10-16(13-22)20-12-15-6-3-4-9-19(15)26-20;1-13-16(6-4-7-17(13)22)21(20(24)23-25)10-9-15(12-21)19-11-14-5-2-3-8-18(14)26-19;1-13-16(6-4-7-17(13)22)21(20(23)24)10-9-15(12-21)19-11-14-5-2-3-8-18(14)25-19;1-10-7-8-15(9-10,14(17)18-3)12-5-4-6-13(16)11(12)2;;;;;;;;/h3-9,12-13H,10-11H2,1-2H3;2-8,11-12,25H,9-10H2,1H3,(H,23,24);2-8,11-12H,9-10H2,1H3,(H,23,24);4-6,9H,7-8H2,1-3H3;4*1H4;4*1H2/t22-;2*21-;15-;;;;;;;;/m0000......../s1
InChIKeyZYYIKZWRRRTQNT-QQYSRTFKSA-N
MW1535.13 g/mol
LogP22.44
Rot. Bonds11

About (1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylic acid;(1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide;methane;methyl (1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;sulfane

(1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylic acid;(1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide;methane;methyl (1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;sulfane (PubChem CID 162258789) has the molecular formula C83H95F4NO8S7 and a molecular weight of 1535.13 g/mol. Its IUPAC name is (1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylic acid;(1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide;methane;methyl (1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;sulfane.

Molecular Properties

Compound Name(1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylic acid;(1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide;methane;methyl (1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;sulfane
PubChem CID162258789
Molecular FormulaC83H95F4NO8S7
Molecular Weight1535.13 g/mol
Exact Mass1533.50
IUPAC Name(1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylic acid;(1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide;methane;methyl (1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;sulfane
SMILESC.C.C.C.COC(=O)[C@]1(c2cccc(F)c2C)C=C(C)CC1.COC(=O)[C@]1(c2cccc(F)c2C)C=C(c2cc3ccccc3s2)CC1.Cc1c(F)cccc1[C@@]1(C(=O)NO)C=C(c2cc3ccccc3s2)CC1.Cc1c(F)cccc1[C@@]1(C(=O)O)C=C(c2cc3ccccc3s2)CC1.S.S.S.S
InChIInChI=1S/C22H19FO2S.C21H18FNO2S.C21H17FO2S.C15H17FO2.4CH4.4H2S/c1-14-17(7-5-8-18(14)23)22(21(24)25-2)11-10-16(13-22)20-12-15-6-3-4-9-19(15)26-20;1-13-16(6-4-7-17(13)22)21(20(24)23-25)10-9-15(12-21)19-11-14-5-2-3-8-18(14)26-19;1-13-16(6-4-7-17(13)22)21(20(23)24)10-9-15(12-21)19-11-14-5-2-3-8-18(14)25-19;1-10-7-8-15(9-10,14(17)18-3)12-5-4-6-13(16)11(12)2;;;;;;;;/h3-9,12-13H,10-11H2,1-2H3;2-8,11-12,25H,9-10H2,1H3,(H,23,24);2-8,11-12H,9-10H2,1H3,(H,23,24);4-6,9H,7-8H2,1-3H3;4*1H4;4*1H2/t22-;2*21-;15-;;;;;;;;/m0000......../s1
InChIKeyZYYIKZWRRRTQNT-QQYSRTFKSA-N
XLogP22.44
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001535.13
LogP ≤ 522.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylic acid;(1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide;methane;methyl (1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylic acid;(1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide;methane;methyl (1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;sulfane?
The IUPAC name of (1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylic acid;(1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide;methane;methyl (1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;sulfane (CID 162258789) is (1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylic acid;(1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide;methane;methyl (1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;sulfane.
What is the SMILES notation for (1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylic acid;(1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide;methane;methyl (1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;sulfane?
The canonical SMILES for (1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylic acid;(1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide;methane;methyl (1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;sulfane is C.C.C.C.COC(=O)[C@]1(c2cccc(F)c2C)C=C(C)CC1.COC(=O)[C@]1(c2cccc(F)c2C)C=C(c2cc3ccccc3s2)CC1.Cc1c(F)cccc1[C@@]1(C(=O)NO)C=C(c2cc3ccccc3s2)CC1.Cc1c(F)cccc1[C@@]1(C(=O)O)C=C(c2cc3ccccc3s2)CC1.S.S.S.S.
What is the InChIKey of (1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylic acid;(1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide;methane;methyl (1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;sulfane?
The InChIKey is ZYYIKZWRRRTQNT-QQYSRTFKSA-N. The full InChI is InChI=1S/C22H19FO2S.C21H18FNO2S.C21H17FO2S.C15H17FO2.4CH4.4H2S/c1-14-17(7-5-8-18(14)23)22(21(24)25-2)11-10-16(13-22)20-12-15-6-3-4-9-19(15)26-20;1-13-16(6-4-7-17(13)22)21(20(24)23-25)10-9-15(12-21)19-11-14-5-2-3-8-18(14)26-19;1-13-16(6-4-7-17(13)22)21(20(23)24)10-9-15(12-21)19-11-14-5-2-3-8-18(14)25-19;1-10-7-8-15(9-10,14(17)18-3)12-5-4-6-13(16)11(12)2;;;;;;;;/h3-9,12-13H,10-11H2,1-2H3;2-8,11-12,25H,9-10H2,1H3,(H,23,24);2-8,11-12H,9-10H2,1H3,(H,23,24);4-6,9H,7-8H2,1-3H3;4*1H4;4*1H2/t22-;2*21-;15-;;;;;;;;/m0000......../s1.
What are the key properties of (1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylic acid;(1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide;methane;methyl (1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;sulfane?
(1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylic acid;(1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide;methane;methyl (1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;sulfane has a molecular weight of 1535.13 g/mol, XLogP of 22.44, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylic acid;(1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide;methane;methyl (1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;sulfane is sourced from PubChem (CID 162258789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).