6-[[6-tert-butyl-3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C24H32N2O4S — CID 17377145

IUPAC6-[[6-tert-butyl-3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)(C)C1CCc2c(sc(NC(=O)C3CC=CCC3C(=O)O)c2C(=O)NC2CC2)C1
InChIInChI=1S/C24H32N2O4S/c1-24(2,3)13-8-11-17-18(12-13)31-22(19(17)21(28)25-14-9-10-14)26-20(27)15-6-4-5-7-16(15)23(29)30/h4-5,13-16H,6-12H2,1-3H3,(H,25,28)(H,26,27)(H,29,30)
InChIKeyFDEITCCIELITLU-UHFFFAOYSA-N
MW444.60 g/mol
LogP4.40
Rot. Bonds5

About 6-[[6-tert-butyl-3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[6-tert-butyl-3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 17377145) has the molecular formula C24H32N2O4S and a molecular weight of 444.60 g/mol. Its IUPAC name is 6-[[6-tert-butyl-3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[6-tert-butyl-3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID17377145
Molecular FormulaC24H32N2O4S
Molecular Weight444.60 g/mol
Exact Mass444.21
IUPAC Name6-[[6-tert-butyl-3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)(C)C1CCc2c(sc(NC(=O)C3CC=CCC3C(=O)O)c2C(=O)NC2CC2)C1
InChIInChI=1S/C24H32N2O4S/c1-24(2,3)13-8-11-17-18(12-13)31-22(19(17)21(28)25-14-9-10-14)26-20(27)15-6-4-5-7-16(15)23(29)30/h4-5,13-16H,6-12H2,1-3H3,(H,25,28)(H,26,27)(H,29,30)
InChIKeyFDEITCCIELITLU-UHFFFAOYSA-N
XLogP4.40
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 54.40
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

(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
(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
(1S,6S)-6-[[(6R)-3-(cyclopropylcarbamoyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27525272
(1S,6S)-6-[[(6R)-6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1012228
6-[[3-(cyclopentylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 17377086
cis-(1S,2R)-2-[[(6R)-6-tert-butyl-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 51705941
4-[[6-tert-butyl-3-(cyclopentylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 17377059
trans-(1R,2R)-2-[[(6R)-3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 124715019
(1S,6S)-6-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 11880139
(6S)-6-tert-butyl-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7306292
6-[[3-[1-[(6-tert-butyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18897901
2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 53270343

Frequently Asked Questions

What is the IUPAC name of 6-[[6-tert-butyl-3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[6-tert-butyl-3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 17377145) is 6-[[6-tert-butyl-3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[6-tert-butyl-3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[6-tert-butyl-3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is CC(C)(C)C1CCc2c(sc(NC(=O)C3CC=CCC3C(=O)O)c2C(=O)NC2CC2)C1.
What is the InChIKey of 6-[[6-tert-butyl-3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is FDEITCCIELITLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4S/c1-24(2,3)13-8-11-17-18(12-13)31-22(19(17)21(28)25-14-9-10-14)26-20(27)15-6-4-5-7-16(15)23(29)30/h4-5,13-16H,6-12H2,1-3H3,(H,25,28)(H,26,27)(H,29,30).
What are the key properties of 6-[[6-tert-butyl-3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[6-tert-butyl-3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 444.60 g/mol, XLogP of 4.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-tert-butyl-3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 17377145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).