2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C16H16N2O3S — CID 667885

IUPAC2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)/C=C/c2ccco2)sc2c1CCCC2
InChIInChI=1S/C16H16N2O3S/c17-15(20)14-11-5-1-2-6-12(11)22-16(14)18-13(19)8-7-10-4-3-9-21-10/h3-4,7-9H,1-2,5-6H2,(H2,17,20)(H,18,19)/b8-7+
InChIKeyPGCIGBBALXNQRT-BQYQJAHWSA-N
MW316.38 g/mol
LogP2.97
Rot. Bonds4

About 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 667885) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID667885
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)/C=C/c2ccco2)sc2c1CCCC2
InChIInChI=1S/C16H16N2O3S/c17-15(20)14-11-5-1-2-6-12(11)22-16(14)18-13(19)8-7-10-4-3-9-21-10/h3-4,7-9H,1-2,5-6H2,(H2,17,20)(H,18,19)/b8-7+
InChIKeyPGCIGBBALXNQRT-BQYQJAHWSA-N
XLogP2.97
TPSA85.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-Methoxybenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 675881
2-(3-Methoxybenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 961926
N-(2-Furylmethyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1278238
2-[2-(2-Methoxyphenyl)acetylamino]-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbo xamide
CID 674573
2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylic acid
CID 742170
N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 7190235
Isopropyl 2-(2-furoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 673536
Isopropyl 2-{[3-(2-furyl)acryloyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
CID 897188
N-[3-(aminocarbonyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothien-2-yl]-2-methyl-3-furamide
CID 2862590
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)furan-2-carboxamide
CID 667938
(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(furan-2-yl)prop-2-enamide
CID 722352
N-[3-(aminocarbonyl)-5,6-dihydro-4H-cyclopenta[b]thien-2-yl]-2-furamide
CID 732278

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 667885) is 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is NC(=O)c1c(NC(=O)/C=C/c2ccco2)sc2c1CCCC2.
What is the InChIKey of 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is PGCIGBBALXNQRT-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H16N2O3S/c17-15(20)14-11-5-1-2-6-12(11)22-16(14)18-13(19)8-7-10-4-3-9-21-10/h3-4,7-9H,1-2,5-6H2,(H2,17,20)(H,18,19)/b8-7+.
What are the key properties of 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 316.38 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 667885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).