N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-oxoisochromene-3-carboxamide

C21H18N2O3S — CID 1278063

IUPACN-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-oxoisochromene-3-carboxamide
SMILESCC[C@H]1CCc2c(sc(NC(=O)c3cc4ccccc4c(=O)o3)c2C#N)C1
InChIInChI=1S/C21H18N2O3S/c1-2-12-7-8-15-16(11-22)20(27-18(15)9-12)23-19(24)17-10-13-5-3-4-6-14(13)21(25)26-17/h3-6,10,12H,2,7-9H2,1H3,(H,23,24)/t12-/m0/s1
InChIKeyYLJCVGDEEVRVMM-LBPRGKRZSA-N
MW378.45 g/mol
LogP4.49
Rot. Bonds3

About N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-oxoisochromene-3-carboxamide

N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-oxoisochromene-3-carboxamide (PubChem CID 1278063) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-oxoisochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-oxoisochromene-3-carboxamide
PubChem CID1278063
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC NameN-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-oxoisochromene-3-carboxamide
SMILESCC[C@H]1CCc2c(sc(NC(=O)c3cc4ccccc4c(=O)o3)c2C#N)C1
InChIInChI=1S/C21H18N2O3S/c1-2-12-7-8-15-16(11-22)20(27-18(15)9-12)23-19(24)17-10-13-5-3-4-6-14(13)21(25)26-17/h3-6,10,12H,2,7-9H2,1H3,(H,23,24)/t12-/m0/s1
InChIKeyYLJCVGDEEVRVMM-LBPRGKRZSA-N
XLogP4.49
TPSA83.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-oxoisochromene-3-carboxamide with MolForge

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Related Compounds

N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)naphthalene-1-carboxamide
CID 3276760
N-[(6R)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 40584733
N-[(6R)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylacetamide
CID 7026922
N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-oxoisochromene-3-carboxamide
CID 1220903
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,6-dimethoxybenzamide
CID 5211683
2,4-dichloro-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
CID 4189295
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-propan-2-ylphenyl)quinoline-4-carboxamide
CID 5162011
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide
CID 3256280
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,4-dimethoxybenzamide
CID 4161377
N-[(6R)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 40584723
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide
CID 5081023
N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazine-2-carboxamide
CID 7027145

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-oxoisochromene-3-carboxamide?
The IUPAC name of N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-oxoisochromene-3-carboxamide (CID 1278063) is N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-oxoisochromene-3-carboxamide.
What is the SMILES notation for N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-oxoisochromene-3-carboxamide?
The canonical SMILES for N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-oxoisochromene-3-carboxamide is CC[C@H]1CCc2c(sc(NC(=O)c3cc4ccccc4c(=O)o3)c2C#N)C1.
What is the InChIKey of N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-oxoisochromene-3-carboxamide?
The InChIKey is YLJCVGDEEVRVMM-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-2-12-7-8-15-16(11-22)20(27-18(15)9-12)23-19(24)17-10-13-5-3-4-6-14(13)21(25)26-17/h3-6,10,12H,2,7-9H2,1H3,(H,23,24)/t12-/m0/s1.
What are the key properties of N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-oxoisochromene-3-carboxamide?
N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-oxoisochromene-3-carboxamide has a molecular weight of 378.45 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-oxoisochromene-3-carboxamide is sourced from PubChem (CID 1278063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).