4-[[3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid

C26H26N2O6S — CID 22133047

IUPAC4-[[3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid
SMILESCOc1ccc(CNC(=O)c2c(NC(=O)c3ccc(C(=O)O)cc3)sc3c2CCCC3)cc1OC
InChIInChI=1S/C26H26N2O6S/c1-33-19-12-7-15(13-20(19)34-2)14-27-24(30)22-18-5-3-4-6-21(18)35-25(22)28-23(29)16-8-10-17(11-9-16)26(31)32/h7-13H,3-6,14H2,1-2H3,(H,27,30)(H,28,29)(H,31,32)
InChIKeyBUYVRWRFTVTTIN-UHFFFAOYSA-N
MW494.57 g/mol
LogP4.52
Rot. Bonds8

About 4-[[3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid

4-[[3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid (PubChem CID 22133047) has the molecular formula C26H26N2O6S and a molecular weight of 494.57 g/mol. Its IUPAC name is 4-[[3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid
PubChem CID22133047
Molecular FormulaC26H26N2O6S
Molecular Weight494.57 g/mol
Exact Mass494.15
IUPAC Name4-[[3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid
SMILESCOc1ccc(CNC(=O)c2c(NC(=O)c3ccc(C(=O)O)cc3)sc3c2CCCC3)cc1OC
InChIInChI=1S/C26H26N2O6S/c1-33-19-12-7-15(13-20(19)34-2)14-27-24(30)22-18-5-3-4-6-21(18)35-25(22)28-23(29)16-8-10-17(11-9-16)26(31)32/h7-13H,3-6,14H2,1-2H3,(H,27,30)(H,28,29)(H,31,32)
InChIKeyBUYVRWRFTVTTIN-UHFFFAOYSA-N
XLogP4.52
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3,4-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1048845
4-[[5-chloro-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]thiophen-2-yl]carbamoyl]benzoic acid
CID 22133040
2-[(3,4-dimethoxybenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6559363
N-[(3-chloro-4-methoxyphenyl)methyl]-2-(cyclohexanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 70088395
2-[(3,4-dimethoxyphenyl)methylamino]-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5084268
2-[3-(3,4-dimethoxyphenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 28860295
propyl 2-[(3,4-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4626289
2-[(3-methoxy-4-methylbenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55413104
2-[(4-tert-butylbenzoyl)amino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3327281
2-[(4-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 760014
N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-5-carboxamide
CID 1496172
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid (CID 22133047) is 4-[[3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid is COc1ccc(CNC(=O)c2c(NC(=O)c3ccc(C(=O)O)cc3)sc3c2CCCC3)cc1OC.
What is the InChIKey of 4-[[3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid?
The InChIKey is BUYVRWRFTVTTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6S/c1-33-19-12-7-15(13-20(19)34-2)14-27-24(30)22-18-5-3-4-6-21(18)35-25(22)28-23(29)16-8-10-17(11-9-16)26(31)32/h7-13H,3-6,14H2,1-2H3,(H,27,30)(H,28,29)(H,31,32).
What are the key properties of 4-[[3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid?
4-[[3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid has a molecular weight of 494.57 g/mol, XLogP of 4.52, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 22133047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).