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

C20H18N2O4S — CID 1220903

IUPACN-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-oxoisochromene-3-carboxamide
SMILESC[C@H]1CCc2c(sc(NC(=O)c3cc4ccccc4c(=O)o3)c2C(N)=O)C1
InChIInChI=1S/C20H18N2O4S/c1-10-6-7-13-15(8-10)27-19(16(13)17(21)23)22-18(24)14-9-11-4-2-3-5-12(11)20(25)26-14/h2-5,9-10H,6-8H2,1H3,(H2,21,23)(H,22,24)/t10-/m0/s1
InChIKeyHJOXJKBHVWKXSH-JTQLQIEISA-N
MW382.44 g/mol
LogP3.33
Rot. Bonds3

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

N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-oxoisochromene-3-carboxamide (PubChem CID 1220903) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-oxoisochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-oxoisochromene-3-carboxamide
PubChem CID1220903
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC NameN-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-oxoisochromene-3-carboxamide
SMILESC[C@H]1CCc2c(sc(NC(=O)c3cc4ccccc4c(=O)o3)c2C(N)=O)C1
InChIInChI=1S/C20H18N2O4S/c1-10-6-7-13-15(8-10)27-19(16(13)17(21)23)22-18(24)14-9-11-4-2-3-5-12(11)20(25)26-14/h2-5,9-10H,6-8H2,1H3,(H2,21,23)(H,22,24)/t10-/m0/s1
InChIKeyHJOXJKBHVWKXSH-JTQLQIEISA-N
XLogP3.33
TPSA102.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-chloro-1-benzofuran-2-carboxamide
CID 19240965
N-[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methylfuran-2-carboxamide
CID 725810
N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methylfuran-2-carboxamide
CID 725809
(6R)-2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26019554
2-N,5-N-bis(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2,5-dicarboxamide
CID 4107125
N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-oxoisochromene-3-carboxamide
CID 1278063
(6R)-2-[(2-bromobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1083348
6-methyl-2-[(3-methylsulfanylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16833084
2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2850359
(6S)-2-[(4-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 897131
2-[(4-hydroxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4115298
(6R)-6-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 899640

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-oxoisochromene-3-carboxamide?
The IUPAC name of N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-oxoisochromene-3-carboxamide (CID 1220903) is N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-oxoisochromene-3-carboxamide.
What is the SMILES notation for N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-oxoisochromene-3-carboxamide?
The canonical SMILES for N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-oxoisochromene-3-carboxamide is C[C@H]1CCc2c(sc(NC(=O)c3cc4ccccc4c(=O)o3)c2C(N)=O)C1.
What is the InChIKey of N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-oxoisochromene-3-carboxamide?
The InChIKey is HJOXJKBHVWKXSH-JTQLQIEISA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-10-6-7-13-15(8-10)27-19(16(13)17(21)23)22-18(24)14-9-11-4-2-3-5-12(11)20(25)26-14/h2-5,9-10H,6-8H2,1H3,(H2,21,23)(H,22,24)/t10-/m0/s1.
What are the key properties of N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-oxoisochromene-3-carboxamide?
N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-oxoisochromene-3-carboxamide has a molecular weight of 382.44 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-oxoisochromene-3-carboxamide is sourced from PubChem (CID 1220903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).