(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

C24H27N3O4S — CID 29050196

IUPAC(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
SMILESC[C@@H]1CCc2c(sc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)c2C(=O)NCc2cccnc2)C1
InChIInChI=1S/C24H27N3O4S/c1-14-8-9-18-19(11-14)32-23(20(18)22(29)26-13-15-5-4-10-25-12-15)27-21(28)16-6-2-3-7-17(16)24(30)31/h2-5,10,12,14,16-17H,6-9,11,13H2,1H3,(H,26,29)(H,27,28)(H,30,31)/t14-,16+,17+/m1/s1
InChIKeyIEVMCWZJCFFHPB-PVAVHDDUSA-N
MW453.56 g/mol
LogP3.80
Rot. Bonds6

About (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

(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 (PubChem CID 29050196) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID29050196
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name(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
SMILESC[C@@H]1CCc2c(sc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)c2C(=O)NCc2cccnc2)C1
InChIInChI=1S/C24H27N3O4S/c1-14-8-9-18-19(11-14)32-23(20(18)22(29)26-13-15-5-4-10-25-12-15)27-21(28)16-6-2-3-7-17(16)24(30)31/h2-5,10,12,14,16-17H,6-9,11,13H2,1H3,(H,26,29)(H,27,28)(H,30,31)/t14-,16+,17+/m1/s1
InChIKeyIEVMCWZJCFFHPB-PVAVHDDUSA-N
XLogP3.80
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

methyl (6S)-6-methyl-2-(pyridin-3-ylmethylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40576498
(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
N-(4-methoxyphenyl)-6-methyl-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2927327
(1S,2R,3S,4S)-3-[[3-(pyridin-3-ylmethylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 100742095
(1R,2S,3S,4S)-3-[[3-(pyridin-3-ylmethylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 28977514
N-(2-methoxyphenyl)-6-methyl-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3153351
N-(2,4-dimethoxyphenyl)-6-methyl-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4183793
5-[[(6R)-6-methyl-3-[(4-methylphenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid
CID 27526484
(1R,6S)-3,4-dimethyl-6-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1130084
2-benzamido-N-(2-hydroxyethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3371781
(1S,6R)-6-[[(6S)-3-(cyclopropylcarbamoyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27525270
(1R,6R)-6-[[(6R)-3-(cyclopropylcarbamoyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 124713050

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CCc2c(sc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)c2C(=O)NCc2cccnc2)C1.
What is the InChIKey of (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?
The InChIKey is IEVMCWZJCFFHPB-PVAVHDDUSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-14-8-9-18-19(11-14)32-23(20(18)22(29)26-13-15-5-4-10-25-12-15)27-21(28)16-6-2-3-7-17(16)24(30)31/h2-5,10,12,14,16-17H,6-9,11,13H2,1H3,(H,26,29)(H,27,28)(H,30,31)/t14-,16+,17+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 453.56 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 29050196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).