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

C31H32N2O2S — CID 4013992

IUPACN-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]naphthalene-2-carboxamide
SMILESCCCCN(CC(=O)N1CCc2sccc2C1c1ccc(C)cc1)C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C31H32N2O2S/c1-3-4-17-32(31(35)26-14-13-23-7-5-6-8-25(23)20-26)21-29(34)33-18-15-28-27(16-19-36-28)30(33)24-11-9-22(2)10-12-24/h5-14,16,19-20,30H,3-4,15,17-18,21H2,1-2H3
InChIKeyCRCBQGKMAPATOA-UHFFFAOYSA-N
MW496.68 g/mol
LogP6.63
Rot. Bonds7

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

N-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]naphthalene-2-carboxamide (PubChem CID 4013992) has the molecular formula C31H32N2O2S and a molecular weight of 496.68 g/mol. Its IUPAC name is N-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]naphthalene-2-carboxamide
PubChem CID4013992
Molecular FormulaC31H32N2O2S
Molecular Weight496.68 g/mol
Exact Mass496.22
IUPAC NameN-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]naphthalene-2-carboxamide
SMILESCCCCN(CC(=O)N1CCc2sccc2C1c1ccc(C)cc1)C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C31H32N2O2S/c1-3-4-17-32(31(35)26-14-13-23-7-5-6-8-25(23)20-26)21-29(34)33-18-15-28-27(16-19-36-28)30(33)24-11-9-22(2)10-12-24/h5-14,16,19-20,30H,3-4,15,17-18,21H2,1-2H3
InChIKeyCRCBQGKMAPATOA-UHFFFAOYSA-N
XLogP6.63
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.68
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-ethoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]naphthalene-2-carboxamide
CID 4544000
N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide
CID 3626774
N-butyl-N-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide
CID 7350054
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,4-dibutyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 4987649
3-bromo-N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 3548966
N-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-3-nitrobenzamide
CID 3571709
N-butyl-N-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]naphthalene-1-carboxamide
CID 93110364
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-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-4-chloro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 5034422
3,4-dichloro-N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 3571707

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]naphthalene-2-carboxamide?
The IUPAC name of N-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]naphthalene-2-carboxamide (CID 4013992) is N-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]naphthalene-2-carboxamide?
The canonical SMILES for N-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]naphthalene-2-carboxamide is CCCCN(CC(=O)N1CCc2sccc2C1c1ccc(C)cc1)C(=O)c1ccc2ccccc2c1.
What is the InChIKey of N-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]naphthalene-2-carboxamide?
The InChIKey is CRCBQGKMAPATOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O2S/c1-3-4-17-32(31(35)26-14-13-23-7-5-6-8-25(23)20-26)21-29(34)33-18-15-28-27(16-19-36-28)30(33)24-11-9-22(2)10-12-24/h5-14,16,19-20,30H,3-4,15,17-18,21H2,1-2H3.
What are the key properties of N-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]naphthalene-2-carboxamide?
N-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]naphthalene-2-carboxamide has a molecular weight of 496.68 g/mol, XLogP of 6.63, 7 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-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]naphthalene-2-carboxamide is sourced from PubChem (CID 4013992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).