N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3,5-dimethoxybenzamide

C31H36N2O4S — CID 4617518

IUPACN-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N(CC(=O)N2CCc3sccc3C2c2ccc(C(C)(C)C)cc2)C2CC2)c1
InChIInChI=1S/C31H36N2O4S/c1-31(2,3)22-8-6-20(7-9-22)29-26-13-15-38-27(26)12-14-32(29)28(34)19-33(23-10-11-23)30(35)21-16-24(36-4)18-25(17-21)37-5/h6-9,13,15-18,23,29H,10-12,14,19H2,1-5H3
InChIKeyRHRRNFRTLGCDPV-UHFFFAOYSA-N
MW532.71 g/mol
LogP5.84
Rot. Bonds7

About N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3,5-dimethoxybenzamide

N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3,5-dimethoxybenzamide (PubChem CID 4617518) has the molecular formula C31H36N2O4S and a molecular weight of 532.71 g/mol. Its IUPAC name is N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3,5-dimethoxybenzamide
PubChem CID4617518
Molecular FormulaC31H36N2O4S
Molecular Weight532.71 g/mol
Exact Mass532.24
IUPAC NameN-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N(CC(=O)N2CCc3sccc3C2c2ccc(C(C)(C)C)cc2)C2CC2)c1
InChIInChI=1S/C31H36N2O4S/c1-31(2,3)22-8-6-20(7-9-22)29-26-13-15-38-27(26)12-14-32(29)28(34)19-33(23-10-11-23)30(35)21-16-24(36-4)18-25(17-21)37-5/h6-9,13,15-18,23,29H,10-12,14,19H2,1-5H3
InChIKeyRHRRNFRTLGCDPV-UHFFFAOYSA-N
XLogP5.84
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.71
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3,5-dimethoxybenzamide
CID 92515830
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,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-cyclopropyl-N-[2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 7297040
N-cyclopropyl-4-hexyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 3978580
N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3-phenylprop-2-enamide
CID 3383946
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-tert-butylphenyl)-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 3877714
N-cyclopropyl-4-methoxy-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 4033117
N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]dodecanamide
CID 3624994
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3,5-dimethoxybenzamide?
The IUPAC name of 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) is N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3,5-dimethoxybenzamide?
The canonical SMILES for N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)N(CC(=O)N2CCc3sccc3C2c2ccc(C(C)(C)C)cc2)C2CC2)c1.
What is the InChIKey of N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3,5-dimethoxybenzamide?
The InChIKey is RHRRNFRTLGCDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O4S/c1-31(2,3)22-8-6-20(7-9-22)29-26-13-15-38-27(26)12-14-32(29)28(34)19-33(23-10-11-23)30(35)21-16-24(36-4)18-25(17-21)37-5/h6-9,13,15-18,23,29H,10-12,14,19H2,1-5H3.
What are the key properties of N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3,5-dimethoxybenzamide?
N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3,5-dimethoxybenzamide has a molecular weight of 532.71 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3,5-dimethoxybenzamide is sourced from PubChem (CID 4617518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).