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

C31H38N2O2S — CID 4007971

IUPACN-butyl-4-tert-butyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
SMILESCCCCN(CC(=O)N1CCc2sccc2C1c1ccccc1C)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H38N2O2S/c1-6-7-18-32(30(35)23-12-14-24(15-13-23)31(3,4)5)21-28(34)33-19-16-27-26(17-20-36-27)29(33)25-11-9-8-10-22(25)2/h8-15,17,20,29H,6-7,16,18-19,21H2,1-5H3
InChIKeyRCFBRJDYCJNYJX-UHFFFAOYSA-N
MW502.72 g/mol
LogP6.77
Rot. Bonds7

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

N-butyl-4-tert-butyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (PubChem CID 4007971) has the molecular formula C31H38N2O2S and a molecular weight of 502.72 g/mol. Its IUPAC name is N-butyl-4-tert-butyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-butyl-4-tert-butyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
PubChem CID4007971
Molecular FormulaC31H38N2O2S
Molecular Weight502.72 g/mol
Exact Mass502.27
IUPAC NameN-butyl-4-tert-butyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
SMILESCCCCN(CC(=O)N1CCc2sccc2C1c1ccccc1C)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H38N2O2S/c1-6-7-18-32(30(35)23-12-14-24(15-13-23)31(3,4)5)21-28(34)33-19-16-27-26(17-20-36-27)29(33)25-11-9-8-10-22(25)2/h8-15,17,20,29H,6-7,16,18-19,21H2,1-5H3
InChIKeyRCFBRJDYCJNYJX-UHFFFAOYSA-N
XLogP6.77
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.72
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
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
4-methoxy-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbenzamide
CID 4313062
N-butyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]hexanamide
CID 4310031
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
N-butyl-N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluorobenzamide
CID 4041277
N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentylnonanamide
CID 98403289
3-methyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentylbutanamide
CID 42779513
N-butyl-N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-dimethylpropanamide
CID 3683707
N-(cyclopropylmethyl)-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 42779476
N-[2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbutanamide
CID 7494812
N-ethyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]decanamide
CID 5179653

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-tert-butyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?
The IUPAC name of 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) is N-butyl-4-tert-butyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for N-butyl-4-tert-butyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?
The canonical SMILES for N-butyl-4-tert-butyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is CCCCN(CC(=O)N1CCc2sccc2C1c1ccccc1C)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-butyl-4-tert-butyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?
The InChIKey is RCFBRJDYCJNYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O2S/c1-6-7-18-32(30(35)23-12-14-24(15-13-23)31(3,4)5)21-28(34)33-19-16-27-26(17-20-36-27)29(33)25-11-9-8-10-22(25)2/h8-15,17,20,29H,6-7,16,18-19,21H2,1-5H3.
What are the key properties of N-butyl-4-tert-butyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?
N-butyl-4-tert-butyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide has a molecular weight of 502.72 g/mol, XLogP of 6.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-tert-butyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 4007971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).