2-[(2-chloro-4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C17H16ClFN2O2S — CID 17461629

IUPAC2-[(2-chloro-4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(sc(NC(=O)c3ccc(F)cc3Cl)c2C(N)=O)C1
InChIInChI=1S/C17H16ClFN2O2S/c1-8-2-4-11-13(6-8)24-17(14(11)15(20)22)21-16(23)10-5-3-9(19)7-12(10)18/h3,5,7-8H,2,4,6H2,1H3,(H2,20,22)(H,21,23)
InChIKeyNGJNCKBDEGDYDS-UHFFFAOYSA-N
MW366.85 g/mol
LogP4.02
Rot. Bonds3

About 2-[(2-chloro-4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(2-chloro-4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 17461629) has the molecular formula C17H16ClFN2O2S and a molecular weight of 366.85 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID17461629
Molecular FormulaC17H16ClFN2O2S
Molecular Weight366.85 g/mol
Exact Mass366.06
IUPAC Name2-[(2-chloro-4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(sc(NC(=O)c3ccc(F)cc3Cl)c2C(N)=O)C1
InChIInChI=1S/C17H16ClFN2O2S/c1-8-2-4-11-13(6-8)24-17(14(11)15(20)22)21-16(23)10-5-3-9(19)7-12(10)18/h3,5,7-8H,2,4,6H2,1H3,(H2,20,22)(H,21,23)
InChIKeyNGJNCKBDEGDYDS-UHFFFAOYSA-N
XLogP4.02
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(2-chloro-4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

2-[(4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3783108
(6S)-2-[(4-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 897131
N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-fluoro-2-methylquinoline-4-carboxamide
CID 108802472
2-[(2,4-dimethylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5167873
(6S)-2-[(4-cyano-2-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7342449
2-N,5-N-bis(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2,5-dicarboxamide
CID 4107125
(5S)-2-[(2-chlorobenzoyl)amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7090879
(6R)-2-[(2-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 673594
(6S)-2-[[2-(4-fluorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7597208
(6R)-2-[(2-bromobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1083348
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(2-chloro-4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 17461629) is 2-[(2-chloro-4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(2-chloro-4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(2-chloro-4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC1CCc2c(sc(NC(=O)c3ccc(F)cc3Cl)c2C(N)=O)C1.
What is the InChIKey of 2-[(2-chloro-4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is NGJNCKBDEGDYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2O2S/c1-8-2-4-11-13(6-8)24-17(14(11)15(20)22)21-16(23)10-5-3-9(19)7-12(10)18/h3,5,7-8H,2,4,6H2,1H3,(H2,20,22)(H,21,23).
What are the key properties of 2-[(2-chloro-4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(2-chloro-4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 366.85 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 17461629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).