N-(furan-2-ylmethyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C22H22N2O3S — CID 2872021

IUPACN-(furan-2-ylmethyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cccc(C(=O)Nc2sc3c(c2C(=O)NCc2ccco2)CCCC3)c1
InChIInChI=1S/C22H22N2O3S/c1-14-6-4-7-15(12-14)20(25)24-22-19(17-9-2-3-10-18(17)28-22)21(26)23-13-16-8-5-11-27-16/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,23,26)(H,24,25)
InChIKeyPXZUEWYHODBRJQ-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.71
Rot. Bonds5

About N-(furan-2-ylmethyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(furan-2-ylmethyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2872021) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID2872021
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC NameN-(furan-2-ylmethyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cccc(C(=O)Nc2sc3c(c2C(=O)NCc2ccco2)CCCC3)c1
InChIInChI=1S/C22H22N2O3S/c1-14-6-4-7-15(12-14)20(25)24-22-19(17-9-2-3-10-18(17)28-22)21(26)23-13-16-8-5-11-27-16/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,23,26)(H,24,25)
InChIKeyPXZUEWYHODBRJQ-UHFFFAOYSA-N
XLogP4.71
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-methylbenzoyl)amino]-N-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2298643
N-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7203077
N-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 135785494
6-[[3-(furan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 17377545
N-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 135785402
N-[3-(furan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 2027873
N-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 43854735
N-(furan-2-ylmethyl)-3-methylbenzamide
CID 796307
(3R)-5-[[3-(furan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 27521468
2-[(3-methylbenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1033254
2-[2-(4-fluorophenoxy)propanoylamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2935296
2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3344026

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2872021) is N-(furan-2-ylmethyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1cccc(C(=O)Nc2sc3c(c2C(=O)NCc2ccco2)CCCC3)c1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is PXZUEWYHODBRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-14-6-4-7-15(12-14)20(25)24-22-19(17-9-2-3-10-18(17)28-22)21(26)23-13-16-8-5-11-27-16/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,23,26)(H,24,25).
What are the key properties of N-(furan-2-ylmethyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(furan-2-ylmethyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 394.50 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2872021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).