(1S,2S,3R,4R)-3-[[3-[(2,5-dimethoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

C28H32N2O6S — CID 28695044

IUPAC(1S,2S,3R,4R)-3-[[3-[(2,5-dimethoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1ccc(OC)c(NC(=O)c2c(NC(=O)[C@H]3[C@@H](C(=O)O)[C@@H]4CC[C@H]3C4=C(C)C)sc3c2CCC3)c1
InChIInChI=1S/C28H32N2O6S/c1-13(2)21-16-9-10-17(21)23(28(33)34)22(16)25(31)30-27-24(15-6-5-7-20(15)37-27)26(32)29-18-12-14(35-3)8-11-19(18)36-4/h8,11-12,16-17,22-23H,5-7,9-10H2,1-4H3,(H,29,32)(H,30,31)(H,33,34)/t16-,17+,22+,23-/m0/s1
InChIKeyLBQHYRHORRSSIP-QOKUDNMUSA-N
MW524.64 g/mol
LogP5.14
Rot. Bonds7

About (1S,2S,3R,4R)-3-[[3-[(2,5-dimethoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2S,3R,4R)-3-[[3-[(2,5-dimethoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 28695044) has the molecular formula C28H32N2O6S and a molecular weight of 524.64 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[[3-[(2,5-dimethoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-[[3-[(2,5-dimethoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID28695044
Molecular FormulaC28H32N2O6S
Molecular Weight524.64 g/mol
Exact Mass524.20
IUPAC Name(1S,2S,3R,4R)-3-[[3-[(2,5-dimethoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1ccc(OC)c(NC(=O)c2c(NC(=O)[C@H]3[C@@H](C(=O)O)[C@@H]4CC[C@H]3C4=C(C)C)sc3c2CCC3)c1
InChIInChI=1S/C28H32N2O6S/c1-13(2)21-16-9-10-17(21)23(28(33)34)22(16)25(31)30-27-24(15-6-5-7-20(15)37-27)26(32)29-18-12-14(35-3)8-11-19(18)36-4/h8,11-12,16-17,22-23H,5-7,9-10H2,1-4H3,(H,29,32)(H,30,31)(H,33,34)/t16-,17+,22+,23-/m0/s1
InChIKeyLBQHYRHORRSSIP-QOKUDNMUSA-N
XLogP5.14
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.64
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S,3R,4R)-3-[[3-[(2,5-dimethoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

3-[(2,5-dimethoxyphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 5149816
(6R)-2-acetamido-N-(2,5-dimethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1234953
(1R,2R,3R,4S)-3-[(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 27525208
2-amino-N-(2,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 2291582
N-(2,5-dimethoxyphenyl)-2-(pyridin-4-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1319170
N-(2,5-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2254537
2-benzamido-N-(2,5-dimethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2919598
(1S,2S,3S,4S)-3-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 98233624
(1R,2S,3R,4R)-3-[(3-ethoxycarbonyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 98338506
(1R,2S,3S,4S)-3-[(3-ethoxycarbonyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 99642745
N-(2,4-dimethoxyphenyl)-2-[(2,5-dimethoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3261635
N-(2,5-dimethoxyphenyl)-2-[(5-methylfuran-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3148525

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-[[3-[(2,5-dimethoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3R,4R)-3-[[3-[(2,5-dimethoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (CID 28695044) is (1S,2S,3R,4R)-3-[[3-[(2,5-dimethoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3R,4R)-3-[[3-[(2,5-dimethoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3R,4R)-3-[[3-[(2,5-dimethoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is COc1ccc(OC)c(NC(=O)c2c(NC(=O)[C@H]3[C@@H](C(=O)O)[C@@H]4CC[C@H]3C4=C(C)C)sc3c2CCC3)c1.
What is the InChIKey of (1S,2S,3R,4R)-3-[[3-[(2,5-dimethoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is LBQHYRHORRSSIP-QOKUDNMUSA-N. The full InChI is InChI=1S/C28H32N2O6S/c1-13(2)21-16-9-10-17(21)23(28(33)34)22(16)25(31)30-27-24(15-6-5-7-20(15)37-27)26(32)29-18-12-14(35-3)8-11-19(18)36-4/h8,11-12,16-17,22-23H,5-7,9-10H2,1-4H3,(H,29,32)(H,30,31)(H,33,34)/t16-,17+,22+,23-/m0/s1.
What are the key properties of (1S,2S,3R,4R)-3-[[3-[(2,5-dimethoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3R,4R)-3-[[3-[(2,5-dimethoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 524.64 g/mol, XLogP of 5.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-3-[[3-[(2,5-dimethoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 28695044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).