3-methyl-N-[3-(2-phenylethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide

C27H26N2O3S — CID 2060285

IUPAC3-methyl-N-[3-(2-phenylethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2sc3c(c2C(=O)NCCc2ccccc2)CCCC3)oc2ccccc12
InChIInChI=1S/C27H26N2O3S/c1-17-19-11-5-7-13-21(19)32-24(17)26(31)29-27-23(20-12-6-8-14-22(20)33-27)25(30)28-16-15-18-9-3-2-4-10-18/h2-5,7,9-11,13H,6,8,12,14-16H2,1H3,(H,28,30)(H,29,31)
InChIKeyFUOWJRUXWDLKFH-UHFFFAOYSA-N
MW458.58 g/mol
LogP5.91
Rot. Bonds6

About 3-methyl-N-[3-(2-phenylethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide

3-methyl-N-[3-(2-phenylethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 2060285) has the molecular formula C27H26N2O3S and a molecular weight of 458.58 g/mol. Its IUPAC name is 3-methyl-N-[3-(2-phenylethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[3-(2-phenylethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide
PubChem CID2060285
Molecular FormulaC27H26N2O3S
Molecular Weight458.58 g/mol
Exact Mass458.17
IUPAC Name3-methyl-N-[3-(2-phenylethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2sc3c(c2C(=O)NCCc2ccccc2)CCCC3)oc2ccccc12
InChIInChI=1S/C27H26N2O3S/c1-17-19-11-5-7-13-21(19)32-24(17)26(31)29-27-23(20-12-6-8-14-22(20)33-27)25(30)28-16-15-18-9-3-2-4-10-18/h2-5,7,9-11,13H,6,8,12,14-16H2,1H3,(H,28,30)(H,29,31)
InChIKeyFUOWJRUXWDLKFH-UHFFFAOYSA-N
XLogP5.91
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 2582619
2-[(4-tert-butylbenzoyl)amino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3327281
5-fluoro-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 31967291
2-[3-(4-methylphenyl)prop-2-enoylamino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3333012
5-(3,4-dimethylphenyl)-N-[3-(2-phenylethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1,2-oxazole-3-carboxamide
CID 46264303
3,5-dimethyl-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1-benzofuran-2-carboxamide
CID 1304313
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7239264
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 55365636
(3R)-N-[3-(2-phenylethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1280428
ethyl 2-[(4-oxochromene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2339438
[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739080
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 55334212

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-(2-phenylethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of 3-methyl-N-[3-(2-phenylethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide (CID 2060285) is 3-methyl-N-[3-(2-phenylethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[3-(2-phenylethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-methyl-N-[3-(2-phenylethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2sc3c(c2C(=O)NCCc2ccccc2)CCCC3)oc2ccccc12.
What is the InChIKey of 3-methyl-N-[3-(2-phenylethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide?
The InChIKey is FUOWJRUXWDLKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3S/c1-17-19-11-5-7-13-21(19)32-24(17)26(31)29-27-23(20-12-6-8-14-22(20)33-27)25(30)28-16-15-18-9-3-2-4-10-18/h2-5,7,9-11,13H,6,8,12,14-16H2,1H3,(H,28,30)(H,29,31).
What are the key properties of 3-methyl-N-[3-(2-phenylethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide?
3-methyl-N-[3-(2-phenylethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 458.58 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-(2-phenylethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 2060285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).