4-butyl-N-ethyl-N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide

C29H34N2O2S — CID 93036854

IUPAC4-butyl-N-ethyl-N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
SMILESCCCCc1ccc(C(=O)N(CC)CC(=O)N2CCc3sccc3[C@@H]2c2ccccc2C)cc1
InChIInChI=1S/C29H34N2O2S/c1-4-6-10-22-12-14-23(15-13-22)29(33)30(5-2)20-27(32)31-18-16-26-25(17-19-34-26)28(31)24-11-8-7-9-21(24)3/h7-9,11-15,17,19,28H,4-6,10,16,18,20H2,1-3H3/t28-/m0/s1
InChIKeyCXXFRWQBHSQSOW-NDEPHWFRSA-N
MW474.67 g/mol
LogP6.04
Rot. Bonds8

About 4-butyl-N-ethyl-N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide

4-butyl-N-ethyl-N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (PubChem CID 93036854) has the molecular formula C29H34N2O2S and a molecular weight of 474.67 g/mol. Its IUPAC name is 4-butyl-N-ethyl-N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-butyl-N-ethyl-N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
PubChem CID93036854
Molecular FormulaC29H34N2O2S
Molecular Weight474.67 g/mol
Exact Mass474.23
IUPAC Name4-butyl-N-ethyl-N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
SMILESCCCCc1ccc(C(=O)N(CC)CC(=O)N2CCc3sccc3[C@@H]2c2ccccc2C)cc1
InChIInChI=1S/C29H34N2O2S/c1-4-6-10-22-12-14-23(15-13-22)29(33)30(5-2)20-27(32)31-18-16-26-25(17-19-34-26)28(31)24-11-8-7-9-21(24)3/h7-9,11-15,17,19,28H,4-6,10,16,18,20H2,1-3H3/t28-/m0/s1
InChIKeyCXXFRWQBHSQSOW-NDEPHWFRSA-N
XLogP6.04
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.67
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-butyl-4-tert-butyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 4007971
N-ethyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide
CID 4312142
N-ethyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 4305921
N-ethyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]decanamide
CID 5179653
4-tert-butyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbenzamide
CID 4234174
N-ethyl-3,5-dimethoxy-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 5159741
N-ethyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]butanamide
CID 3965925
N-ethyl-N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]butanamide
CID 7395908
4-methoxy-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbenzamide
CID 4313062
1-ethyl-3,3-dimethyl-1-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea
CID 3629901
N-ethyl-2-fluoro-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 4241192
N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide
CID 24717558

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-ethyl-N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?
The IUPAC name of 4-butyl-N-ethyl-N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (CID 93036854) is 4-butyl-N-ethyl-N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for 4-butyl-N-ethyl-N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?
The canonical SMILES for 4-butyl-N-ethyl-N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is CCCCc1ccc(C(=O)N(CC)CC(=O)N2CCc3sccc3[C@@H]2c2ccccc2C)cc1.
What is the InChIKey of 4-butyl-N-ethyl-N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?
The InChIKey is CXXFRWQBHSQSOW-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H34N2O2S/c1-4-6-10-22-12-14-23(15-13-22)29(33)30(5-2)20-27(32)31-18-16-26-25(17-19-34-26)28(31)24-11-8-7-9-21(24)3/h7-9,11-15,17,19,28H,4-6,10,16,18,20H2,1-3H3/t28-/m0/s1.
What are the key properties of 4-butyl-N-ethyl-N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?
4-butyl-N-ethyl-N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide has a molecular weight of 474.67 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-ethyl-N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 93036854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).