(1R,6S)-6-[[3-[(4-methylphenyl)methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C24H26N2O4S — CID 27528552

IUPAC(1R,6S)-6-[[3-[(4-methylphenyl)methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1ccc(CNC(=O)c2c(NC(=O)[C@H]3CC=CC[C@H]3C(=O)O)sc3c2CCC3)cc1
InChIInChI=1S/C24H26N2O4S/c1-14-9-11-15(12-10-14)13-25-22(28)20-18-7-4-8-19(18)31-23(20)26-21(27)16-5-2-3-6-17(16)24(29)30/h2-3,9-12,16-17H,4-8,13H2,1H3,(H,25,28)(H,26,27)(H,29,30)/t16-,17+/m0/s1
InChIKeyIFHAEFQOWYCNBZ-DLBZAZTESA-N
MW438.55 g/mol
LogP4.08
Rot. Bonds6

About (1R,6S)-6-[[3-[(4-methylphenyl)methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1R,6S)-6-[[3-[(4-methylphenyl)methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 27528552) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is (1R,6S)-6-[[3-[(4-methylphenyl)methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-6-[[3-[(4-methylphenyl)methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID27528552
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Name(1R,6S)-6-[[3-[(4-methylphenyl)methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1ccc(CNC(=O)c2c(NC(=O)[C@H]3CC=CC[C@H]3C(=O)O)sc3c2CCC3)cc1
InChIInChI=1S/C24H26N2O4S/c1-14-9-11-15(12-10-14)13-25-22(28)20-18-7-4-8-19(18)31-23(20)26-21(27)16-5-2-3-6-17(16)24(29)30/h2-3,9-12,16-17H,4-8,13H2,1H3,(H,25,28)(H,26,27)(H,29,30)/t16-,17+/m0/s1
InChIKeyIFHAEFQOWYCNBZ-DLBZAZTESA-N
XLogP4.08
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,6R)-6-[[3-[(4-methylphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27525998
(1S,6S)-6-[[3-[(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27528421
(1S,6R)-6-[[3-[(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27528429
(1S,6R)-6-[[3-(phenylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27528524
(1R,6S)-6-[(16-ethoxycarbonyl-14-thiabicyclo[11.3.0]hexadeca-1(13),15-dien-15-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40737804
6-[[3-(cyclopentylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 17377086
6-[(3-methoxycarbonyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 5171423
(1R,6S)-6-[(4-methylphenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7728149
6-[(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2932693
6-[[3-(furan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 17377545
N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 17012472
(1S,6S)-6-[[(6R)-6-methyl-3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 29050196

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-[[3-[(4-methylphenyl)methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6S)-6-[[3-[(4-methylphenyl)methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 27528552) is (1R,6S)-6-[[3-[(4-methylphenyl)methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6S)-6-[[3-[(4-methylphenyl)methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6S)-6-[[3-[(4-methylphenyl)methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is Cc1ccc(CNC(=O)c2c(NC(=O)[C@H]3CC=CC[C@H]3C(=O)O)sc3c2CCC3)cc1.
What is the InChIKey of (1R,6S)-6-[[3-[(4-methylphenyl)methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is IFHAEFQOWYCNBZ-DLBZAZTESA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-14-9-11-15(12-10-14)13-25-22(28)20-18-7-4-8-19(18)31-23(20)26-21(27)16-5-2-3-6-17(16)24(29)30/h2-3,9-12,16-17H,4-8,13H2,1H3,(H,25,28)(H,26,27)(H,29,30)/t16-,17+/m0/s1.
What are the key properties of (1R,6S)-6-[[3-[(4-methylphenyl)methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1R,6S)-6-[[3-[(4-methylphenyl)methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 438.55 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-[[3-[(4-methylphenyl)methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 27528552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).