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

C18H16FN3O2S — CID 7342449

IUPAC(6S)-2-[(4-cyano-2-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@H]1CCc2c(sc(NC(=O)c3ccc(C#N)cc3F)c2C(N)=O)C1
InChIInChI=1S/C18H16FN3O2S/c1-9-2-4-12-14(6-9)25-18(15(12)16(21)23)22-17(24)11-5-3-10(8-20)7-13(11)19/h3,5,7,9H,2,4,6H2,1H3,(H2,21,23)(H,22,24)/t9-/m0/s1
InChIKeyZCPGHUUQIQWYDO-VIFPVBQESA-N
MW357.41 g/mol
LogP3.23
Rot. Bonds3

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

(6S)-2-[(4-cyano-2-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 7342449) has the molecular formula C18H16FN3O2S and a molecular weight of 357.41 g/mol. Its IUPAC name is (6S)-2-[(4-cyano-2-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6S)-2-[(4-cyano-2-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID7342449
Molecular FormulaC18H16FN3O2S
Molecular Weight357.41 g/mol
Exact Mass357.09
IUPAC Name(6S)-2-[(4-cyano-2-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@H]1CCc2c(sc(NC(=O)c3ccc(C#N)cc3F)c2C(N)=O)C1
InChIInChI=1S/C18H16FN3O2S/c1-9-2-4-12-14(6-9)25-18(15(12)16(21)23)22-17(24)11-5-3-10(8-20)7-13(11)19/h3,5,7,9H,2,4,6H2,1H3,(H2,21,23)(H,22,24)/t9-/m0/s1
InChIKeyZCPGHUUQIQWYDO-VIFPVBQESA-N
XLogP3.23
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-cyano-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorobenzamide
CID 26012833
2-[(2-chloro-4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17461629
2-[(2,4-dimethylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5167873
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
2-N,5-N-bis(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2,5-dicarboxamide
CID 4107125
2-[(2,4-dinitrobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3609296
(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-[(5-bromo-2-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3656281
2-[(4-hydroxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4115298
(6R)-2-[(2-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 673594

Frequently Asked Questions

What is the IUPAC name of (6S)-2-[(4-cyano-2-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6S)-2-[(4-cyano-2-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 7342449) is (6S)-2-[(4-cyano-2-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6S)-2-[(4-cyano-2-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6S)-2-[(4-cyano-2-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C[C@H]1CCc2c(sc(NC(=O)c3ccc(C#N)cc3F)c2C(N)=O)C1.
What is the InChIKey of (6S)-2-[(4-cyano-2-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is ZCPGHUUQIQWYDO-VIFPVBQESA-N. The full InChI is InChI=1S/C18H16FN3O2S/c1-9-2-4-12-14(6-9)25-18(15(12)16(21)23)22-17(24)11-5-3-10(8-20)7-13(11)19/h3,5,7,9H,2,4,6H2,1H3,(H2,21,23)(H,22,24)/t9-/m0/s1.
What are the key properties of (6S)-2-[(4-cyano-2-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6S)-2-[(4-cyano-2-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 357.41 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-[(4-cyano-2-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 7342449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).