N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C19H17ClN2OS2 — CID 3474856

IUPACN-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(Nc1ncc(Cc2ccc(Cl)cc2)s1)c1csc2c1CCCC2
InChIInChI=1S/C19H17ClN2OS2/c20-13-7-5-12(6-8-13)9-14-10-21-19(25-14)22-18(23)16-11-24-17-4-2-1-3-15(16)17/h5-8,10-11H,1-4,9H2,(H,21,22,23)
InChIKeyMFQWJVUMSKWNEG-UHFFFAOYSA-N
MW388.95 g/mol
LogP5.58
Rot. Bonds4

About N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3474856) has the molecular formula C19H17ClN2OS2 and a molecular weight of 388.95 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID3474856
Molecular FormulaC19H17ClN2OS2
Molecular Weight388.95 g/mol
Exact Mass388.05
IUPAC NameN-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(Nc1ncc(Cc2ccc(Cl)cc2)s1)c1csc2c1CCCC2
InChIInChI=1S/C19H17ClN2OS2/c20-13-7-5-12(6-8-13)9-14-10-21-19(25-14)22-18(23)16-11-24-17-4-2-1-3-15(16)17/h5-8,10-11H,1-4,9H2,(H,21,22,23)
InChIKeyMFQWJVUMSKWNEG-UHFFFAOYSA-N
XLogP5.58
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.95
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4315120
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-methylpyridine-3-carboxamide
CID 30291826
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-methylsulfanylbenzamide
CID 18209053
N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3972040
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-phenylmethoxybenzamide
CID 3974923
N-(3,5-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4248880
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-(4-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 24597712
(5R)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 25398583
3-chloro-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide
CID 23791817
5-(4-acetylphenyl)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 18270106
4-ethyl-N-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 18876296
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-methylsulfanylpropanamide
CID 24645705

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3474856) is N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(Nc1ncc(Cc2ccc(Cl)cc2)s1)c1csc2c1CCCC2.
What is the InChIKey of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is MFQWJVUMSKWNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2OS2/c20-13-7-5-12(6-8-13)9-14-10-21-19(25-14)22-18(23)16-11-24-17-4-2-1-3-15(16)17/h5-8,10-11H,1-4,9H2,(H,21,22,23).
What are the key properties of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 388.95 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3474856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).