N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-4-phenylbenzamide

C31H27ClN2O2S — CID 5213132

IUPACN-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-4-phenylbenzamide
SMILESO=C(c1ccc(-c2ccccc2)cc1)N(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C31H27ClN2O2S/c32-25-12-10-23(11-13-25)30-27-17-19-37-28(27)16-18-33(30)29(35)20-34(26-14-15-26)31(36)24-8-6-22(7-9-24)21-4-2-1-3-5-21/h1-13,17,19,26,30H,14-16,18,20H2
InChIKeyBGCAFARQKRSBQN-UHFFFAOYSA-N
MW527.09 g/mol
LogP6.85
Rot. Bonds6

About N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-4-phenylbenzamide

N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-4-phenylbenzamide (PubChem CID 5213132) has the molecular formula C31H27ClN2O2S and a molecular weight of 527.09 g/mol. Its IUPAC name is N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-4-phenylbenzamide.

Molecular Properties

Compound NameN-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-4-phenylbenzamide
PubChem CID5213132
Molecular FormulaC31H27ClN2O2S
Molecular Weight527.09 g/mol
Exact Mass526.15
IUPAC NameN-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-4-phenylbenzamide
SMILESO=C(c1ccc(-c2ccccc2)cc1)N(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C31H27ClN2O2S/c32-25-12-10-23(11-13-25)30-27-17-19-37-28(27)16-18-33(30)29(35)20-34(26-14-15-26)31(36)24-8-6-22(7-9-24)21-4-2-1-3-5-21/h1-13,17,19,26,30H,14-16,18,20H2
InChIKeyBGCAFARQKRSBQN-UHFFFAOYSA-N
XLogP6.85
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.09
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-cyclopropyl-N-[2-[(4R)-4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 92950806
N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3,5-dimethoxybenzamide
CID 92515830
2-chloro-N-cyclopropyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 3575084
N-cyclopropyl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]acetamide
CID 3981123
N-cyclopropyl-4-methoxy-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 4573840
N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide
CID 5003364
2-chloro-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropylpropanamide
CID 3448947
N-cyclopropyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-nitrobenzamide
CID 4596471
N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 4545052
N-cyclopropyl-4-hexyl-N-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 93110817
N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-phenyl-N-propylbenzamide
CID 4692525
N-cyclopropyl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]butanamide
CID 3918492

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-4-phenylbenzamide?
The IUPAC name of N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-4-phenylbenzamide (CID 5213132) is N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-4-phenylbenzamide.
What is the SMILES notation for N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-4-phenylbenzamide?
The canonical SMILES for N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-4-phenylbenzamide is O=C(c1ccc(-c2ccccc2)cc1)N(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1)C1CC1.
What is the InChIKey of N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-4-phenylbenzamide?
The InChIKey is BGCAFARQKRSBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN2O2S/c32-25-12-10-23(11-13-25)30-27-17-19-37-28(27)16-18-33(30)29(35)20-34(26-14-15-26)31(36)24-8-6-22(7-9-24)21-4-2-1-3-5-21/h1-13,17,19,26,30H,14-16,18,20H2.
What are the key properties of N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-4-phenylbenzamide?
N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-4-phenylbenzamide has a molecular weight of 527.09 g/mol, XLogP of 6.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-4-phenylbenzamide is sourced from PubChem (CID 5213132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).