3-(2-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-4-carboxamide

C20H16ClN3O2S — CID 1221182

IUPAC3-(2-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C20H16ClN3O2S/c1-11-17(18(24-26-11)13-7-2-4-8-15(13)21)19(25)23-20-14(10-22)12-6-3-5-9-16(12)27-20/h2,4,7-8H,3,5-6,9H2,1H3,(H,23,25)
InChIKeyIEYTVLZRFYNCEB-UHFFFAOYSA-N
MW397.89 g/mol
LogP5.37
Rot. Bonds3

About 3-(2-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-4-carboxamide

3-(2-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 1221182) has the molecular formula C20H16ClN3O2S and a molecular weight of 397.89 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID1221182
Molecular FormulaC20H16ClN3O2S
Molecular Weight397.89 g/mol
Exact Mass397.07
IUPAC Name3-(2-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C20H16ClN3O2S/c1-11-17(18(24-26-11)13-7-2-4-8-15(13)21)19(25)23-20-14(10-22)12-6-3-5-9-16(12)27-20/h2,4,7-8H,3,5-6,9H2,1H3,(H,23,25)
InChIKeyIEYTVLZRFYNCEB-UHFFFAOYSA-N
XLogP5.37
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.89
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 55605045
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 4591116
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 15988747
5-(3-chloro-2-methylphenyl)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)furan-2-carboxamide
CID 4511568
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
CID 22427657
N-(3-carbamoyl-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide;hydrochloride
CID 71778335
N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 4115948
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide
CID 3366554
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-methyl-1,2-oxazole-5-carboxamide
CID 16879806
N-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 3132672
3,4-dichloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide
CID 674018
ethyl 6-acetyl-2-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950195

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-4-carboxamide (CID 1221182) is 3-(2-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1sc2c(c1C#N)CCCC2.
What is the InChIKey of 3-(2-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is IEYTVLZRFYNCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O2S/c1-11-17(18(24-26-11)13-7-2-4-8-15(13)21)19(25)23-20-14(10-22)12-6-3-5-9-16(12)27-20/h2,4,7-8H,3,5-6,9H2,1H3,(H,23,25).
What are the key properties of 3-(2-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-4-carboxamide?
3-(2-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 397.89 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 1221182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).