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

C31H38N2O3S — CID 93110864

IUPACN,4-ditert-butyl-N-[2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
SMILESCOc1ccc([C@@H]2c3ccsc3CCN2C(=O)CN(C(=O)c2ccc(C(C)(C)C)cc2)C(C)(C)C)cc1
InChIInChI=1S/C31H38N2O3S/c1-30(2,3)23-12-8-22(9-13-23)29(35)33(31(4,5)6)20-27(34)32-18-16-26-25(17-19-37-26)28(32)21-10-14-24(36-7)15-11-21/h8-15,17,19,28H,16,18,20H2,1-7H3/t28-/m1/s1
InChIKeyDIRXRPFVRKBAIF-MUUNZHRXSA-N
MW518.72 g/mol
LogP6.47
Rot. Bonds5

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

N,4-ditert-butyl-N-[2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (PubChem CID 93110864) has the molecular formula C31H38N2O3S and a molecular weight of 518.72 g/mol. Its IUPAC name is N,4-ditert-butyl-N-[2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN,4-ditert-butyl-N-[2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
PubChem CID93110864
Molecular FormulaC31H38N2O3S
Molecular Weight518.72 g/mol
Exact Mass518.26
IUPAC NameN,4-ditert-butyl-N-[2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
SMILESCOc1ccc([C@@H]2c3ccsc3CCN2C(=O)CN(C(=O)c2ccc(C(C)(C)C)cc2)C(C)(C)C)cc1
InChIInChI=1S/C31H38N2O3S/c1-30(2,3)23-12-8-22(9-13-23)29(35)33(31(4,5)6)20-27(34)32-18-16-26-25(17-19-37-26)28(32)21-10-14-24(36-7)15-11-21/h8-15,17,19,28H,16,18,20H2,1-7H3/t28-/m1/s1
InChIKeyDIRXRPFVRKBAIF-MUUNZHRXSA-N
XLogP6.47
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.72
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
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-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
(4-tert-butylphenyl)-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 3877714
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
N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3,5-dimethoxybenzamide
CID 4617518
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-cyclopropyl-4-methoxy-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 4573840
4-tert-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide
CID 4316604
N-tert-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylbutanamide
CID 3891446
N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,4-dimethoxy-N-propan-2-ylbenzamide
CID 5025969
4-methoxy-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 3944153

Frequently Asked Questions

What is the IUPAC name of N,4-ditert-butyl-N-[2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?
The IUPAC name of 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) is N,4-ditert-butyl-N-[2-[(4R)-4-(4-methoxyphenyl)-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-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?
The canonical SMILES for N,4-ditert-butyl-N-[2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is COc1ccc([C@@H]2c3ccsc3CCN2C(=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-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?
The InChIKey is DIRXRPFVRKBAIF-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H38N2O3S/c1-30(2,3)23-12-8-22(9-13-23)29(35)33(31(4,5)6)20-27(34)32-18-16-26-25(17-19-37-26)28(32)21-10-14-24(36-7)15-11-21/h8-15,17,19,28H,16,18,20H2,1-7H3/t28-/m1/s1.
What are the key properties of N,4-ditert-butyl-N-[2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?
N,4-ditert-butyl-N-[2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide has a molecular weight of 518.72 g/mol, XLogP of 6.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-ditert-butyl-N-[2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 93110864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).