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

C22H22N2O3S — CID 1278238

IUPACN-(furan-2-ylmethyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccc(C(=O)Nc2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1
InChIInChI=1S/C22H22N2O3S/c1-14-8-10-15(11-9-14)20(25)24-22-19(17-6-2-3-7-18(17)28-22)21(26)23-13-16-5-4-12-27-16/h4-5,8-12H,2-3,6-7,13H2,1H3,(H,23,26)(H,24,25)
InChIKeyGSVRZKREVYGGLI-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.71
Rot. Bonds5

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

N-(furan-2-ylmethyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 1278238) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID1278238
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC NameN-(furan-2-ylmethyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccc(C(=O)Nc2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1
InChIInChI=1S/C22H22N2O3S/c1-14-8-10-15(11-9-14)20(25)24-22-19(17-6-2-3-7-18(17)28-22)21(26)23-13-16-5-4-12-27-16/h4-5,8-12H,2-3,6-7,13H2,1H3,(H,23,26)(H,24,25)
InChIKeyGSVRZKREVYGGLI-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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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 1278238) is N-(furan-2-ylmethyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccc(C(=O)Nc2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is GSVRZKREVYGGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-14-8-10-15(11-9-14)20(25)24-22-19(17-6-2-3-7-18(17)28-22)21(26)23-13-16-5-4-12-27-16/h4-5,8-12H,2-3,6-7,13H2,1H3,(H,23,26)(H,24,25).
What are the key properties of N-(furan-2-ylmethyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(furan-2-ylmethyl)-2-[(4-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-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1278238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).