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

C16H16N2O2S — CID 171979949

IUPAC2-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(/N=C/C=C/c2ccco2)sc2c1CCCC2
InChIInChI=1S/C16H16N2O2S/c17-15(19)14-12-7-1-2-8-13(12)21-16(14)18-9-3-5-11-6-4-10-20-11/h3-6,9-10H,1-2,7-8H2,(H2,17,19)/b5-3+,18-9+
InChIKeyNFQJKAKSRIWWRR-OBQYLLBLSA-N
MW300.38 g/mol
LogP3.73
Rot. Bonds4

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

2-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 171979949) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID171979949
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name2-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(/N=C/C=C/c2ccco2)sc2c1CCCC2
InChIInChI=1S/C16H16N2O2S/c17-15(19)14-12-7-1-2-8-13(12)21-16(14)18-9-3-5-11-6-4-10-20-11/h3-6,9-10H,1-2,7-8H2,(H2,17,19)/b5-3+,18-9+
InChIKeyNFQJKAKSRIWWRR-OBQYLLBLSA-N
XLogP3.73
TPSA68.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 844207
N'-[3-(furan-2-yl)prop-2-enylideneamino]benzenecarboximidamide
CID 70171441
2-[(E)-(2-hydroxy-6-prop-2-enylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 135495847
methyl 2-[[(E)-3-(furan-2-yl)-2-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6391154
N-(3,4-dimethylphenyl)-2-[[(E)-3-phenylprop-2-enylidene]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 126017772
2-[4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4759944
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
CID 4189734
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 3963303
2-(3-phenylprop-2-enoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 953842
2-[(4-chloro-3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 50883739
6-tert-butyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2862480
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium
CID 8919101

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 171979949) is 2-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is NC(=O)c1c(/N=C/C=C/c2ccco2)sc2c1CCCC2.
What is the InChIKey of 2-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is NFQJKAKSRIWWRR-OBQYLLBLSA-N. The full InChI is InChI=1S/C16H16N2O2S/c17-15(19)14-12-7-1-2-8-13(12)21-16(14)18-9-3-5-11-6-4-10-20-11/h3-6,9-10H,1-2,7-8H2,(H2,17,19)/b5-3+,18-9+.
What are the key properties of 2-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 300.38 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 171979949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).