3-chloro-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-1-benzothiophene-2-carboxamide

C21H17ClN2OS2 — CID 23613140

IUPAC3-chloro-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(-c2nc(CCNC(=O)c3sc4ccccc4c3Cl)cs2)cc1
InChIInChI=1S/C21H17ClN2OS2/c1-13-6-8-14(9-7-13)21-24-15(12-26-21)10-11-23-20(25)19-18(22)16-4-2-3-5-17(16)27-19/h2-9,12H,10-11H2,1H3,(H,23,25)
InChIKeyLCHQONHRHWVWSS-UHFFFAOYSA-N
MW412.97 g/mol
LogP5.96
Rot. Bonds5

About 3-chloro-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 23613140) has the molecular formula C21H17ClN2OS2 and a molecular weight of 412.97 g/mol. Its IUPAC name is 3-chloro-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-1-benzothiophene-2-carboxamide
PubChem CID23613140
Molecular FormulaC21H17ClN2OS2
Molecular Weight412.97 g/mol
Exact Mass412.05
IUPAC Name3-chloro-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(-c2nc(CCNC(=O)c3sc4ccccc4c3Cl)cs2)cc1
InChIInChI=1S/C21H17ClN2OS2/c1-13-6-8-14(9-7-13)21-24-15(12-26-21)10-11-23-20(25)19-18(22)16-4-2-3-5-17(16)27-19/h2-9,12H,10-11H2,1H3,(H,23,25)
InChIKeyLCHQONHRHWVWSS-UHFFFAOYSA-N
XLogP5.96
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.97
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 7287432
N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]naphthalene-1-carboxamide
CID 35573590
1-(2-fluorophenyl)-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]urea
CID 47093348
4-bromo-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 7287449
3,4-dimethyl-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 7287435
1,1-dimethyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]urea
CID 110317361
2-methyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 35344742
4-(dimethylamino)-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 47093407
3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 5225240
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679
N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-2-ethoxybenzamide
CID 7518325
N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-2-phenylacetamide
CID 6467576

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-1-benzothiophene-2-carboxamide (CID 23613140) is 3-chloro-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-1-benzothiophene-2-carboxamide is Cc1ccc(-c2nc(CCNC(=O)c3sc4ccccc4c3Cl)cs2)cc1.
What is the InChIKey of 3-chloro-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is LCHQONHRHWVWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2OS2/c1-13-6-8-14(9-7-13)21-24-15(12-26-21)10-11-23-20(25)19-18(22)16-4-2-3-5-17(16)27-19/h2-9,12H,10-11H2,1H3,(H,23,25).
What are the key properties of 3-chloro-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 412.97 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 23613140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).