N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-chloro-1-benzofuran-2-carboxamide

C19H17ClN2O3S — CID 19240965

IUPACN-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-chloro-1-benzofuran-2-carboxamide
SMILESCC1CCc2c(sc(NC(=O)c3cc4cc(Cl)ccc4o3)c2C(N)=O)C1
InChIInChI=1S/C19H17ClN2O3S/c1-9-2-4-12-15(6-9)26-19(16(12)17(21)23)22-18(24)14-8-10-7-11(20)3-5-13(10)25-14/h3,5,7-9H,2,4,6H2,1H3,(H2,21,23)(H,22,24)
InChIKeyPQXVZHJWGUMKCN-UHFFFAOYSA-N
MW388.88 g/mol
LogP4.62
Rot. Bonds3

About N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-chloro-1-benzofuran-2-carboxamide

N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-chloro-1-benzofuran-2-carboxamide (PubChem CID 19240965) has the molecular formula C19H17ClN2O3S and a molecular weight of 388.88 g/mol. Its IUPAC name is N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-chloro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-chloro-1-benzofuran-2-carboxamide
PubChem CID19240965
Molecular FormulaC19H17ClN2O3S
Molecular Weight388.88 g/mol
Exact Mass388.06
IUPAC NameN-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-chloro-1-benzofuran-2-carboxamide
SMILESCC1CCc2c(sc(NC(=O)c3cc4cc(Cl)ccc4o3)c2C(N)=O)C1
InChIInChI=1S/C19H17ClN2O3S/c1-9-2-4-12-15(6-9)26-19(16(12)17(21)23)22-18(24)14-8-10-7-11(20)3-5-13(10)25-14/h3,5,7-9H,2,4,6H2,1H3,(H2,21,23)(H,22,24)
InChIKeyPQXVZHJWGUMKCN-UHFFFAOYSA-N
XLogP4.62
TPSA85.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(6S)-2-[(4-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 897131
N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-oxoisochromene-3-carboxamide
CID 1220903
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
N-[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 40836905
2-N,5-N-bis(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2,5-dicarboxamide
CID 4107125
(6S)-2-[[2-(4-chlorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7026353
methyl 2-[(6-chloro-2-iminochromene-3-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19572092
2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2850359
2-[(4-hydroxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4115298
(6S)-2-[(3-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1370754
2-[(2-chloro-4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17461629

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-chloro-1-benzofuran-2-carboxamide?
The IUPAC name of N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-chloro-1-benzofuran-2-carboxamide (CID 19240965) is N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-chloro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-chloro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-chloro-1-benzofuran-2-carboxamide is CC1CCc2c(sc(NC(=O)c3cc4cc(Cl)ccc4o3)c2C(N)=O)C1.
What is the InChIKey of N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-chloro-1-benzofuran-2-carboxamide?
The InChIKey is PQXVZHJWGUMKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3S/c1-9-2-4-12-15(6-9)26-19(16(12)17(21)23)22-18(24)14-8-10-7-11(20)3-5-13(10)25-14/h3,5,7-9H,2,4,6H2,1H3,(H2,21,23)(H,22,24).
What are the key properties of N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-chloro-1-benzofuran-2-carboxamide?
N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-chloro-1-benzofuran-2-carboxamide has a molecular weight of 388.88 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-chloro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19240965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).