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

C29H33ClN2O2S — CID 3288078

IUPACN-butyl-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylbutanamide
SMILESCCCCN(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1)C(=O)C(CC)c1ccccc1
InChIInChI=1S/C29H33ClN2O2S/c1-3-5-17-31(29(34)24(4-2)21-9-7-6-8-10-21)20-27(33)32-18-15-26-25(16-19-35-26)28(32)22-11-13-23(30)14-12-22/h6-14,16,19,24,28H,3-5,15,17-18,20H2,1-2H3
InChIKeyYKBPSUHVPNTFJH-UHFFFAOYSA-N
MW509.12 g/mol
LogP6.70
Rot. Bonds9

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

N-butyl-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylbutanamide (PubChem CID 3288078) has the molecular formula C29H33ClN2O2S and a molecular weight of 509.12 g/mol. Its IUPAC name is N-butyl-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylbutanamide.

Molecular Properties

Compound NameN-butyl-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylbutanamide
PubChem CID3288078
Molecular FormulaC29H33ClN2O2S
Molecular Weight509.12 g/mol
Exact Mass508.20
IUPAC NameN-butyl-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylbutanamide
SMILESCCCCN(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1)C(=O)C(CC)c1ccccc1
InChIInChI=1S/C29H33ClN2O2S/c1-3-5-17-31(29(34)24(4-2)21-9-7-6-8-10-21)20-27(33)32-18-15-26-25(16-19-35-26)28(32)22-11-13-23(30)14-12-22/h6-14,16,19,24,28H,3-5,15,17-18,20H2,1-2H3
InChIKeyYKBPSUHVPNTFJH-UHFFFAOYSA-N
XLogP6.70
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.12
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-propylbutanamide
CID 4553826
N-butyl-2-chloro-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide
CID 4308751
N-butyl-N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]acetamide
CID 7218723
N-butyl-3-methyl-N-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]butanamide
CID 7218414
N-butyl-3,5-dichloro-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]benzamide
CID 4261618
N-butyl-4-chloro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 5034422
N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-ethoxypropyl)-2-methylpropanamide
CID 3975300
N-butyl-N-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]hexanamide
CID 7237908
N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-propylcyclopropane-1-carboxamide
CID 3558562
N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide
CID 4320474
N-butyl-2-methoxy-N-[2-oxo-2-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]acetamide
CID 7288938
2-chloro-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-prop-2-enylacetamide
CID 5040692

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylbutanamide?
The IUPAC name of N-butyl-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylbutanamide (CID 3288078) is N-butyl-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylbutanamide.
What is the SMILES notation for N-butyl-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylbutanamide?
The canonical SMILES for N-butyl-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylbutanamide is CCCCN(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1)C(=O)C(CC)c1ccccc1.
What is the InChIKey of N-butyl-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylbutanamide?
The InChIKey is YKBPSUHVPNTFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O2S/c1-3-5-17-31(29(34)24(4-2)21-9-7-6-8-10-21)20-27(33)32-18-15-26-25(16-19-35-26)28(32)22-11-13-23(30)14-12-22/h6-14,16,19,24,28H,3-5,15,17-18,20H2,1-2H3.
What are the key properties of N-butyl-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylbutanamide?
N-butyl-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylbutanamide has a molecular weight of 509.12 g/mol, XLogP of 6.70, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylbutanamide is sourced from PubChem (CID 3288078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).