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

C30H36N2O3S — CID 3891446

IUPACN-tert-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylbutanamide
SMILESCCC(C(=O)N(CC(=O)N1CCc2sccc2C1c1ccc(OC)cc1)C(C)(C)C)c1ccccc1
InChIInChI=1S/C30H36N2O3S/c1-6-24(21-10-8-7-9-11-21)29(34)32(30(2,3)4)20-27(33)31-18-16-26-25(17-19-36-26)28(31)22-12-14-23(35-5)15-13-22/h7-15,17,19,24,28H,6,16,18,20H2,1-5H3
InChIKeyTZDSOTLUJVDVRT-UHFFFAOYSA-N
MW504.70 g/mol
LogP6.05
Rot. Bonds7

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

N-tert-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylbutanamide (PubChem CID 3891446) has the molecular formula C30H36N2O3S and a molecular weight of 504.70 g/mol. Its IUPAC name is N-tert-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylbutanamide.

Molecular Properties

Compound NameN-tert-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylbutanamide
PubChem CID3891446
Molecular FormulaC30H36N2O3S
Molecular Weight504.70 g/mol
Exact Mass504.24
IUPAC NameN-tert-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylbutanamide
SMILESCCC(C(=O)N(CC(=O)N1CCc2sccc2C1c1ccc(OC)cc1)C(C)(C)C)c1ccccc1
InChIInChI=1S/C30H36N2O3S/c1-6-24(21-10-8-7-9-11-21)29(34)32(30(2,3)4)20-27(33)31-18-16-26-25(17-19-36-26)28(31)22-12-14-23(35-5)15-13-22/h7-15,17,19,24,28H,6,16,18,20H2,1-5H3
InChIKeyTZDSOTLUJVDVRT-UHFFFAOYSA-N
XLogP6.05
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.70
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(2R)-butan-2-yl]-N-[2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylpropanamide
CID 7226428
N-butan-2-yl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide
CID 3979181
N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-propylbutanamide
CID 4553826
1-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-phenylethanone
CID 3498352
N-butyl-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylbutanamide
CID 3288078
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
1-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-phenylpropan-1-one
CID 3889285
N-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methyl-N-propylpropanamide
CID 7238697
N-[2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-dimethyl-N-propylpropanamide
CID 7399680
(3S)-1-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3,5,5-trimethylhexan-1-one
CID 7327346
N-butan-2-yl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]butanamide
CID 3607972

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylbutanamide?
The IUPAC name of 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) is N-tert-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylbutanamide.
What is the SMILES notation for N-tert-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylbutanamide?
The canonical SMILES for N-tert-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylbutanamide is CCC(C(=O)N(CC(=O)N1CCc2sccc2C1c1ccc(OC)cc1)C(C)(C)C)c1ccccc1.
What is the InChIKey of N-tert-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylbutanamide?
The InChIKey is TZDSOTLUJVDVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O3S/c1-6-24(21-10-8-7-9-11-21)29(34)32(30(2,3)4)20-27(33)31-18-16-26-25(17-19-36-26)28(31)22-12-14-23(35-5)15-13-22/h7-15,17,19,24,28H,6,16,18,20H2,1-5H3.
What are the key properties of N-tert-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylbutanamide?
N-tert-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylbutanamide has a molecular weight of 504.70 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylbutanamide is sourced from PubChem (CID 3891446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).