N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide

C19H18N2O4S — CID 3320361

IUPACN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)C2Cc3ccccc3C(=O)O2)sc2c1CCCC2
InChIInChI=1S/C19H18N2O4S/c20-16(22)15-12-7-3-4-8-14(12)26-18(15)21-17(23)13-9-10-5-1-2-6-11(10)19(24)25-13/h1-2,5-6,13H,3-4,7-9H2,(H2,20,22)(H,21,23)
InChIKeyPJEFOFNYBCPYQY-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.45
Rot. Bonds3

About N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide

N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 3320361) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID3320361
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC NameN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)C2Cc3ccccc3C(=O)O2)sc2c1CCCC2
InChIInChI=1S/C19H18N2O4S/c20-16(22)15-12-7-3-4-8-14(12)26-18(15)21-17(23)13-9-10-5-1-2-6-11(10)19(24)25-13/h1-2,5-6,13H,3-4,7-9H2,(H2,20,22)(H,21,23)
InChIKeyPJEFOFNYBCPYQY-UHFFFAOYSA-N
XLogP2.45
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3158155
ethyl (6R)-6-methyl-2-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2146605
(3R)-N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8017115
6-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4975446
(3S)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2530140
2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 713215
(3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide
CID 2146542
(3R)-N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41050420
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-chlorophenyl)-1,2-oxazole-3-carboxamide
CID 1093886
N-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 3921971
N-(3-cyanothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 51072876
(5S)-N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 95653680

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 3320361) is N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide is NC(=O)c1c(NC(=O)C2Cc3ccccc3C(=O)O2)sc2c1CCCC2.
What is the InChIKey of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is PJEFOFNYBCPYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c20-16(22)15-12-7-3-4-8-14(12)26-18(15)21-17(23)13-9-10-5-1-2-6-11(10)19(24)25-13/h1-2,5-6,13H,3-4,7-9H2,(H2,20,22)(H,21,23).
What are the key properties of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 370.43 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 3320361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).