2-acetyloxy-4-methylcyclohexane-1-carboxylic acid;(2-carbonochloridoyl-5-methylcyclohexyl) acetate;ethyl 2-hydroxycyclohexane-1-carboxylate;3-[(2-hydroxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid;2-hydroxy-4-methylcyclohexane-1-carboxylic acid;methyl 3-[(2-acetyloxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate;methyl 5-phenyl-3-(propan-2-ylamino)thiophene-2-carboxylate

C99H136ClN3O24S3 — CID 158313677

IUPAC2-acetyloxy-4-methylcyclohexane-1-carboxylic acid;(2-carbonochloridoyl-5-methylcyclohexyl) acetate;ethyl 2-hydroxycyclohexane-1-carboxylate;3-[(2-hydroxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid;2-hydroxy-4-methylcyclohexane-1-carboxylic acid;methyl 3-[(2-acetyloxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate;methyl 5-phenyl-3-(propan-2-ylamino)thiophene-2-carboxylate
SMILESCC(=O)OC1CC(C)CCC1C(=O)Cl.CC(=O)OC1CC(C)CCC1C(=O)O.CC1CCC(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)O)C(C)C)C(O)C1.CC1CCC(C(=O)O)C(O)C1.CCOC(=O)C1CCCCC1O.COC(=O)c1sc(-c2ccccc2)cc1N(C(=O)C1CCC(C)CC1OC(C)=O)C(C)C.COC(=O)c1sc(-c2ccccc2)cc1NC(C)C
InChIInChI=1S/C25H31NO5S.C22H27NO4S.C15H17NO2S.C10H15ClO3.C10H16O4.C9H16O3.C8H14O3/c1-15(2)26(24(28)19-12-11-16(3)13-21(19)31-17(4)27)20-14-22(18-9-7-6-8-10-18)32-23(20)25(29)30-5;1-13(2)23(21(25)16-10-9-14(3)11-18(16)24)17-12-19(28-20(17)22(26)27)15-7-5-4-6-8-15;1-10(2)16-12-9-13(11-7-5-4-6-8-11)19-14(12)15(17)18-3;1-6-3-4-8(10(11)13)9(5-6)14-7(2)12;1-6-3-4-8(10(12)13)9(5-6)14-7(2)11;1-2-12-9(11)7-5-3-4-6-8(7)10;1-5-2-3-6(8(10)11)7(9)4-5/h6-10,14-16,19,21H,11-13H2,1-5H3;4-8,12-14,16,18,24H,9-11H2,1-3H3,(H,26,27);4-10,16H,1-3H3;6,8-9H,3-5H2,1-2H3;6,8-9H,3-5H2,1-2H3,(H,12,13);7-8,10H,2-6H2,1H3;5-7,9H,2-4H2,1H3,(H,10,11)
InChIKeyGNZHUSPVEUBXHP-UHFFFAOYSA-N
MW1883.83 g/mol
LogP19.51
Rot. Bonds22

About 2-acetyloxy-4-methylcyclohexane-1-carboxylic acid;(2-carbonochloridoyl-5-methylcyclohexyl) acetate;ethyl 2-hydroxycyclohexane-1-carboxylate;3-[(2-hydroxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid;2-hydroxy-4-methylcyclohexane-1-carboxylic acid;methyl 3-[(2-acetyloxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate;methyl 5-phenyl-3-(propan-2-ylamino)thiophene-2-carboxylate

2-acetyloxy-4-methylcyclohexane-1-carboxylic acid;(2-carbonochloridoyl-5-methylcyclohexyl) acetate;ethyl 2-hydroxycyclohexane-1-carboxylate;3-[(2-hydroxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid;2-hydroxy-4-methylcyclohexane-1-carboxylic acid;methyl 3-[(2-acetyloxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate;methyl 5-phenyl-3-(propan-2-ylamino)thiophene-2-carboxylate (PubChem CID 158313677) has the molecular formula C99H136ClN3O24S3 and a molecular weight of 1883.83 g/mol. Its IUPAC name is 2-acetyloxy-4-methylcyclohexane-1-carboxylic acid;(2-carbonochloridoyl-5-methylcyclohexyl) acetate;ethyl 2-hydroxycyclohexane-1-carboxylate;3-[(2-hydroxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid;2-hydroxy-4-methylcyclohexane-1-carboxylic acid;methyl 3-[(2-acetyloxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate;methyl 5-phenyl-3-(propan-2-ylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Name2-acetyloxy-4-methylcyclohexane-1-carboxylic acid;(2-carbonochloridoyl-5-methylcyclohexyl) acetate;ethyl 2-hydroxycyclohexane-1-carboxylate;3-[(2-hydroxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid;2-hydroxy-4-methylcyclohexane-1-carboxylic acid;methyl 3-[(2-acetyloxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate;methyl 5-phenyl-3-(propan-2-ylamino)thiophene-2-carboxylate
PubChem CID158313677
Molecular FormulaC99H136ClN3O24S3
Molecular Weight1883.83 g/mol
Exact Mass1881.84
IUPAC Name2-acetyloxy-4-methylcyclohexane-1-carboxylic acid;(2-carbonochloridoyl-5-methylcyclohexyl) acetate;ethyl 2-hydroxycyclohexane-1-carboxylate;3-[(2-hydroxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid;2-hydroxy-4-methylcyclohexane-1-carboxylic acid;methyl 3-[(2-acetyloxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate;methyl 5-phenyl-3-(propan-2-ylamino)thiophene-2-carboxylate
SMILESCC(=O)OC1CC(C)CCC1C(=O)Cl.CC(=O)OC1CC(C)CCC1C(=O)O.CC1CCC(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)O)C(C)C)C(O)C1.CC1CCC(C(=O)O)C(O)C1.CCOC(=O)C1CCCCC1O.COC(=O)c1sc(-c2ccccc2)cc1N(C(=O)C1CCC(C)CC1OC(C)=O)C(C)C.COC(=O)c1sc(-c2ccccc2)cc1NC(C)C
InChIInChI=1S/C25H31NO5S.C22H27NO4S.C15H17NO2S.C10H15ClO3.C10H16O4.C9H16O3.C8H14O3/c1-15(2)26(24(28)19-12-11-16(3)13-21(19)31-17(4)27)20-14-22(18-9-7-6-8-10-18)32-23(20)25(29)30-5;1-13(2)23(21(25)16-10-9-14(3)11-18(16)24)17-12-19(28-20(17)22(26)27)15-7-5-4-6-8-15;1-10(2)16-12-9-13(11-7-5-4-6-8-11)19-14(12)15(17)18-3;1-6-3-4-8(10(11)13)9(5-6)14-7(2)12;1-6-3-4-8(10(12)13)9(5-6)14-7(2)11;1-2-12-9(11)7-5-3-4-6-8(7)10;1-5-2-3-6(8(10)11)7(9)4-5/h6-10,14-16,19,21H,11-13H2,1-5H3;4-8,12-14,16,18,24H,9-11H2,1-3H3,(H,26,27);4-10,16H,1-3H3;6,8-9H,3-5H2,1-2H3;6,8-9H,3-5H2,1-2H3,(H,12,13);7-8,10H,2-6H2,1H3;5-7,9H,2-4H2,1H3,(H,10,11)
InChIKeyGNZHUSPVEUBXHP-UHFFFAOYSA-N
XLogP19.51
TPSA400.11 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds22
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001883.83
LogP ≤ 519.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze 2-acetyloxy-4-methylcyclohexane-1-carboxylic acid;(2-carbonochloridoyl-5-methylcyclohexyl) acetate;ethyl 2-hydroxycyclohexane-1-carboxylate;3-[(2-hydroxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid;2-hydroxy-4-methylcyclohexane-1-carboxylic acid;methyl 3-[(2-acetyloxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate;methyl 5-phenyl-3-(propan-2-ylamino)thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-4-methylcyclohexane-1-carboxylic acid;(2-carbonochloridoyl-5-methylcyclohexyl) acetate;ethyl 2-hydroxycyclohexane-1-carboxylate;3-[(2-hydroxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid;2-hydroxy-4-methylcyclohexane-1-carboxylic acid;methyl 3-[(2-acetyloxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate;methyl 5-phenyl-3-(propan-2-ylamino)thiophene-2-carboxylate?
The IUPAC name of 2-acetyloxy-4-methylcyclohexane-1-carboxylic acid;(2-carbonochloridoyl-5-methylcyclohexyl) acetate;ethyl 2-hydroxycyclohexane-1-carboxylate;3-[(2-hydroxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid;2-hydroxy-4-methylcyclohexane-1-carboxylic acid;methyl 3-[(2-acetyloxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate;methyl 5-phenyl-3-(propan-2-ylamino)thiophene-2-carboxylate (CID 158313677) is 2-acetyloxy-4-methylcyclohexane-1-carboxylic acid;(2-carbonochloridoyl-5-methylcyclohexyl) acetate;ethyl 2-hydroxycyclohexane-1-carboxylate;3-[(2-hydroxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid;2-hydroxy-4-methylcyclohexane-1-carboxylic acid;methyl 3-[(2-acetyloxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate;methyl 5-phenyl-3-(propan-2-ylamino)thiophene-2-carboxylate.
What is the SMILES notation for 2-acetyloxy-4-methylcyclohexane-1-carboxylic acid;(2-carbonochloridoyl-5-methylcyclohexyl) acetate;ethyl 2-hydroxycyclohexane-1-carboxylate;3-[(2-hydroxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid;2-hydroxy-4-methylcyclohexane-1-carboxylic acid;methyl 3-[(2-acetyloxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate;methyl 5-phenyl-3-(propan-2-ylamino)thiophene-2-carboxylate?
The canonical SMILES for 2-acetyloxy-4-methylcyclohexane-1-carboxylic acid;(2-carbonochloridoyl-5-methylcyclohexyl) acetate;ethyl 2-hydroxycyclohexane-1-carboxylate;3-[(2-hydroxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid;2-hydroxy-4-methylcyclohexane-1-carboxylic acid;methyl 3-[(2-acetyloxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate;methyl 5-phenyl-3-(propan-2-ylamino)thiophene-2-carboxylate is CC(=O)OC1CC(C)CCC1C(=O)Cl.CC(=O)OC1CC(C)CCC1C(=O)O.CC1CCC(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)O)C(C)C)C(O)C1.CC1CCC(C(=O)O)C(O)C1.CCOC(=O)C1CCCCC1O.COC(=O)c1sc(-c2ccccc2)cc1N(C(=O)C1CCC(C)CC1OC(C)=O)C(C)C.COC(=O)c1sc(-c2ccccc2)cc1NC(C)C.
What is the InChIKey of 2-acetyloxy-4-methylcyclohexane-1-carboxylic acid;(2-carbonochloridoyl-5-methylcyclohexyl) acetate;ethyl 2-hydroxycyclohexane-1-carboxylate;3-[(2-hydroxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid;2-hydroxy-4-methylcyclohexane-1-carboxylic acid;methyl 3-[(2-acetyloxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate;methyl 5-phenyl-3-(propan-2-ylamino)thiophene-2-carboxylate?
The InChIKey is GNZHUSPVEUBXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO5S.C22H27NO4S.C15H17NO2S.C10H15ClO3.C10H16O4.C9H16O3.C8H14O3/c1-15(2)26(24(28)19-12-11-16(3)13-21(19)31-17(4)27)20-14-22(18-9-7-6-8-10-18)32-23(20)25(29)30-5;1-13(2)23(21(25)16-10-9-14(3)11-18(16)24)17-12-19(28-20(17)22(26)27)15-7-5-4-6-8-15;1-10(2)16-12-9-13(11-7-5-4-6-8-11)19-14(12)15(17)18-3;1-6-3-4-8(10(11)13)9(5-6)14-7(2)12;1-6-3-4-8(10(12)13)9(5-6)14-7(2)11;1-2-12-9(11)7-5-3-4-6-8(7)10;1-5-2-3-6(8(10)11)7(9)4-5/h6-10,14-16,19,21H,11-13H2,1-5H3;4-8,12-14,16,18,24H,9-11H2,1-3H3,(H,26,27);4-10,16H,1-3H3;6,8-9H,3-5H2,1-2H3;6,8-9H,3-5H2,1-2H3,(H,12,13);7-8,10H,2-6H2,1H3;5-7,9H,2-4H2,1H3,(H,10,11).
What are the key properties of 2-acetyloxy-4-methylcyclohexane-1-carboxylic acid;(2-carbonochloridoyl-5-methylcyclohexyl) acetate;ethyl 2-hydroxycyclohexane-1-carboxylate;3-[(2-hydroxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid;2-hydroxy-4-methylcyclohexane-1-carboxylic acid;methyl 3-[(2-acetyloxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate;methyl 5-phenyl-3-(propan-2-ylamino)thiophene-2-carboxylate?
2-acetyloxy-4-methylcyclohexane-1-carboxylic acid;(2-carbonochloridoyl-5-methylcyclohexyl) acetate;ethyl 2-hydroxycyclohexane-1-carboxylate;3-[(2-hydroxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid;2-hydroxy-4-methylcyclohexane-1-carboxylic acid;methyl 3-[(2-acetyloxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate;methyl 5-phenyl-3-(propan-2-ylamino)thiophene-2-carboxylate has a molecular weight of 1883.83 g/mol, XLogP of 19.51, 22 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-4-methylcyclohexane-1-carboxylic acid;(2-carbonochloridoyl-5-methylcyclohexyl) acetate;ethyl 2-hydroxycyclohexane-1-carboxylate;3-[(2-hydroxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid;2-hydroxy-4-methylcyclohexane-1-carboxylic acid;methyl 3-[(2-acetyloxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate;methyl 5-phenyl-3-(propan-2-ylamino)thiophene-2-carboxylate is sourced from PubChem (CID 158313677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).