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

C31H38N2O2S — CID 3482698

IUPACN,4-ditert-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
SMILESCc1ccc(C2c3ccsc3CCN2C(=O)CN(C(=O)c2ccc(C(C)(C)C)cc2)C(C)(C)C)cc1
InChIInChI=1S/C31H38N2O2S/c1-21-8-10-22(11-9-21)28-25-17-19-36-26(25)16-18-32(28)27(34)20-33(31(5,6)7)29(35)23-12-14-24(15-13-23)30(2,3)4/h8-15,17,19,28H,16,18,20H2,1-7H3
InChIKeyNBWJIGIORKXNRD-UHFFFAOYSA-N
MW502.72 g/mol
LogP6.77
Rot. Bonds4

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

N,4-ditert-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (PubChem CID 3482698) has the molecular formula C31H38N2O2S and a molecular weight of 502.72 g/mol. Its IUPAC name is N,4-ditert-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN,4-ditert-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
PubChem CID3482698
Molecular FormulaC31H38N2O2S
Molecular Weight502.72 g/mol
Exact Mass502.27
IUPAC NameN,4-ditert-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
SMILESCc1ccc(C2c3ccsc3CCN2C(=O)CN(C(=O)c2ccc(C(C)(C)C)cc2)C(C)(C)C)cc1
InChIInChI=1S/C31H38N2O2S/c1-21-8-10-22(11-9-21)28-25-17-19-36-26(25)16-18-32(28)27(34)20-33(31(5,6)7)29(35)23-12-14-24(15-13-23)30(2,3)4/h8-15,17,19,28H,16,18,20H2,1-7H3
InChIKeyNBWJIGIORKXNRD-UHFFFAOYSA-N
XLogP6.77
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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

N-tert-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 5014784
N,4-ditert-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 4544001
N,4-ditert-butyl-N-[2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 93110864
N-tert-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide
CID 3410644
N-tert-butyl-2-methoxy-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 3479671
N-tert-butyl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]naphthalene-2-carboxamide
CID 5033394
4-bromo-N-butan-2-yl-N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 4578775
N-[(2S)-butan-2-yl]-4-tert-butyl-N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 92515847
tert-butyl-[2-[(4S)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium
CID 7347828
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
N-butan-2-yl-4-fluoro-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 5115460

Frequently Asked Questions

What is the IUPAC name of N,4-ditert-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?
The IUPAC name of N,4-ditert-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (CID 3482698) is N,4-ditert-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for N,4-ditert-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?
The canonical SMILES for N,4-ditert-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is Cc1ccc(C2c3ccsc3CCN2C(=O)CN(C(=O)c2ccc(C(C)(C)C)cc2)C(C)(C)C)cc1.
What is the InChIKey of N,4-ditert-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?
The InChIKey is NBWJIGIORKXNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O2S/c1-21-8-10-22(11-9-21)28-25-17-19-36-26(25)16-18-32(28)27(34)20-33(31(5,6)7)29(35)23-12-14-24(15-13-23)30(2,3)4/h8-15,17,19,28H,16,18,20H2,1-7H3.
What are the key properties of N,4-ditert-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?
N,4-ditert-butyl-N-[2-[4-(4-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, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-ditert-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 3482698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).