4-[[3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid

C28H32N2O6S — CID 57165692

IUPAC4-[[3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(NC(Cc1ccccc1)C1=COCO1)c1c(NC(=O)C2CCC(C(=O)O)CC2)sc2c1CCCC2
InChIInChI=1S/C28H32N2O6S/c31-25(18-10-12-19(13-11-18)28(33)34)30-27-24(20-8-4-5-9-23(20)37-27)26(32)29-21(22-15-35-16-36-22)14-17-6-2-1-3-7-17/h1-3,6-7,15,18-19,21H,4-5,8-14,16H2,(H,29,32)(H,30,31)(H,33,34)
InChIKeyWWRJMNQRAKCBDM-UHFFFAOYSA-N
MW524.64 g/mol
LogP4.64
Rot. Bonds8

About 4-[[3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid

4-[[3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 57165692) has the molecular formula C28H32N2O6S and a molecular weight of 524.64 g/mol. Its IUPAC name is 4-[[3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID57165692
Molecular FormulaC28H32N2O6S
Molecular Weight524.64 g/mol
Exact Mass524.20
IUPAC Name4-[[3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(NC(Cc1ccccc1)C1=COCO1)c1c(NC(=O)C2CCC(C(=O)O)CC2)sc2c1CCCC2
InChIInChI=1S/C28H32N2O6S/c31-25(18-10-12-19(13-11-18)28(33)34)30-27-24(20-8-4-5-9-23(20)37-27)26(32)29-21(22-15-35-16-36-22)14-17-6-2-1-3-7-17/h1-3,6-7,15,18-19,21H,4-5,8-14,16H2,(H,29,32)(H,30,31)(H,33,34)
InChIKeyWWRJMNQRAKCBDM-UHFFFAOYSA-N
XLogP4.64
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[[3-[(3-nitrophenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 22133063
2-(cyclobutanecarbonylamino)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 171681933
4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(2-ethylbutanoyl)amino]methyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]benzamide
CID 69242000
2-(cyclopropanecarbonylamino)-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 7475021
methyl 2-[[5-(cyclopropanecarbonylamino)thiophene-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 86998485
2-[(2-chlorobenzoyl)amino]-N-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1366994
N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-5-carboxamide
CID 1496172
4-[cyclopropyl-[[3-[[3-[methyl-(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]cyclohexane-1-carboxylic acid
CID 90377825
2-[(2-methylbenzoyl)amino]-N-(1-phenylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4545302
2-[3-(2-chlorophenyl)prop-2-enoylamino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3333169
(3R)-N-[3-(2-phenylethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1280428
2-[(2-chlorobenzoyl)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1002852

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (CID 57165692) is 4-[[3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is O=C(NC(Cc1ccccc1)C1=COCO1)c1c(NC(=O)C2CCC(C(=O)O)CC2)sc2c1CCCC2.
What is the InChIKey of 4-[[3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is WWRJMNQRAKCBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O6S/c31-25(18-10-12-19(13-11-18)28(33)34)30-27-24(20-8-4-5-9-23(20)37-27)26(32)29-21(22-15-35-16-36-22)14-17-6-2-1-3-7-17/h1-3,6-7,15,18-19,21H,4-5,8-14,16H2,(H,29,32)(H,30,31)(H,33,34).
What are the key properties of 4-[[3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
4-[[3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 524.64 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 57165692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).