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

C22H22N2O4S — CID 1329150

IUPACN-(furan-2-ylmethyl)-2-[(2-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccccc1C(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2
InChIInChI=1S/C22H22N2O4S/c1-27-17-10-4-2-8-15(17)20(25)24-22-19(16-9-3-5-11-18(16)29-22)21(26)23-13-14-7-6-12-28-14/h2,4,6-8,10,12H,3,5,9,11,13H2,1H3,(H,23,26)(H,24,25)
InChIKeyMHLZECTWMLRAJA-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.41
Rot. Bonds6

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

N-(furan-2-ylmethyl)-2-[(2-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 1329150) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[(2-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[(2-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID1329150
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC NameN-(furan-2-ylmethyl)-2-[(2-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccccc1C(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2
InChIInChI=1S/C22H22N2O4S/c1-27-17-10-4-2-8-15(17)20(25)24-22-19(16-9-3-5-11-18(16)29-22)21(26)23-13-14-7-6-12-28-14/h2,4,6-8,10,12H,3,5,9,11,13H2,1H3,(H,23,26)(H,24,25)
InChIKeyMHLZECTWMLRAJA-UHFFFAOYSA-N
XLogP4.41
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[(2-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[(2-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 1329150) is N-(furan-2-ylmethyl)-2-[(2-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[(2-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[(2-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccccc1C(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[(2-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is MHLZECTWMLRAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-27-17-10-4-2-8-15(17)20(25)24-22-19(16-9-3-5-11-18(16)29-22)21(26)23-13-14-7-6-12-28-14/h2,4,6-8,10,12H,3,5,9,11,13H2,1H3,(H,23,26)(H,24,25).
What are the key properties of N-(furan-2-ylmethyl)-2-[(2-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(furan-2-ylmethyl)-2-[(2-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[(2-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1329150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).