N-(2-benzyl-3-phenyl-2,3-dihydrothiophen-5-yl)-4-(3,4-diethoxyphenyl)-4-oxobutanamide

C31H33NO4S — CID 143272031

IUPACN-(2-benzyl-3-phenyl-2,3-dihydrothiophen-5-yl)-4-(3,4-diethoxyphenyl)-4-oxobutanamide
SMILESCCOc1ccc(C(=O)CCC(=O)NC2=CC(c3ccccc3)C(Cc3ccccc3)S2)cc1OCC
InChIInChI=1S/C31H33NO4S/c1-3-35-27-17-15-24(20-28(27)36-4-2)26(33)16-18-30(34)32-31-21-25(23-13-9-6-10-14-23)29(37-31)19-22-11-7-5-8-12-22/h5-15,17,20-21,25,29H,3-4,16,18-19H2,1-2H3,(H,32,34)
InChIKeyVYFVQWGCEIETLR-UHFFFAOYSA-N
MW515.68 g/mol
LogP6.55
Rot. Bonds12

About N-(2-benzyl-3-phenyl-2,3-dihydrothiophen-5-yl)-4-(3,4-diethoxyphenyl)-4-oxobutanamide

N-(2-benzyl-3-phenyl-2,3-dihydrothiophen-5-yl)-4-(3,4-diethoxyphenyl)-4-oxobutanamide (PubChem CID 143272031) has the molecular formula C31H33NO4S and a molecular weight of 515.68 g/mol. Its IUPAC name is N-(2-benzyl-3-phenyl-2,3-dihydrothiophen-5-yl)-4-(3,4-diethoxyphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-(2-benzyl-3-phenyl-2,3-dihydrothiophen-5-yl)-4-(3,4-diethoxyphenyl)-4-oxobutanamide
PubChem CID143272031
Molecular FormulaC31H33NO4S
Molecular Weight515.68 g/mol
Exact Mass515.21
IUPAC NameN-(2-benzyl-3-phenyl-2,3-dihydrothiophen-5-yl)-4-(3,4-diethoxyphenyl)-4-oxobutanamide
SMILESCCOc1ccc(C(=O)CCC(=O)NC2=CC(c3ccccc3)C(Cc3ccccc3)S2)cc1OCC
InChIInChI=1S/C31H33NO4S/c1-3-35-27-17-15-24(20-28(27)36-4-2)26(33)16-18-30(34)32-31-21-25(23-13-9-6-10-14-23)29(37-31)19-22-11-7-5-8-12-22/h5-15,17,20-21,25,29H,3-4,16,18-19H2,1-2H3,(H,32,34)
InChIKeyVYFVQWGCEIETLR-UHFFFAOYSA-N
XLogP6.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.68
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-ethoxyphenyl)-4-(4-ethylphenyl)-4-oxobutanamide
CID 38169062
N-[4-(2-aminophenyl)-6-phenyl-2-pyridinyl]-4-(3,4-diethoxyphenyl)-4-oxobutanamide
CID 11856782
4-(4,5-diethoxy-2-methylphenyl)-4-oxo-N-phenylbutanamide
CID 46210565
N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-4-(3-bromo-4-ethoxyphenyl)-4-oxobutanamide
CID 11856778
4-(3,4-diethoxyphenyl)-N-[4-(2,3-dihydroindol-1-yl)phenyl]-4-oxobutanamide
CID 154872547
N-[2-(butanoylamino)phenyl]-3,4-diethoxybenzamide
CID 1307408
N-benzyl-3-ethoxy-4-phenylmethoxybenzamide
CID 2192321
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-naphthalen-2-yl-4-oxobutanamide
CID 9092058
N-benzyl-3-ethoxy-4-propoxybenzamide
CID 4264811
(E)-3-[4-[2-[[4-(3,4-diethoxyphenyl)-4-oxobutanoyl]amino]-6-phenyl-4-pyridinyl]phenyl]prop-2-enoic acid
CID 68980765
N,N-dibenzyl-3,4-diethoxybenzamide
CID 73441726
methyl 3-[3,4-bis(phenylmethoxy)phenyl]-3-oxopropanoate
CID 142350282

Frequently Asked Questions

What is the IUPAC name of N-(2-benzyl-3-phenyl-2,3-dihydrothiophen-5-yl)-4-(3,4-diethoxyphenyl)-4-oxobutanamide?
The IUPAC name of N-(2-benzyl-3-phenyl-2,3-dihydrothiophen-5-yl)-4-(3,4-diethoxyphenyl)-4-oxobutanamide (CID 143272031) is N-(2-benzyl-3-phenyl-2,3-dihydrothiophen-5-yl)-4-(3,4-diethoxyphenyl)-4-oxobutanamide.
What is the SMILES notation for N-(2-benzyl-3-phenyl-2,3-dihydrothiophen-5-yl)-4-(3,4-diethoxyphenyl)-4-oxobutanamide?
The canonical SMILES for N-(2-benzyl-3-phenyl-2,3-dihydrothiophen-5-yl)-4-(3,4-diethoxyphenyl)-4-oxobutanamide is CCOc1ccc(C(=O)CCC(=O)NC2=CC(c3ccccc3)C(Cc3ccccc3)S2)cc1OCC.
What is the InChIKey of N-(2-benzyl-3-phenyl-2,3-dihydrothiophen-5-yl)-4-(3,4-diethoxyphenyl)-4-oxobutanamide?
The InChIKey is VYFVQWGCEIETLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO4S/c1-3-35-27-17-15-24(20-28(27)36-4-2)26(33)16-18-30(34)32-31-21-25(23-13-9-6-10-14-23)29(37-31)19-22-11-7-5-8-12-22/h5-15,17,20-21,25,29H,3-4,16,18-19H2,1-2H3,(H,32,34).
What are the key properties of N-(2-benzyl-3-phenyl-2,3-dihydrothiophen-5-yl)-4-(3,4-diethoxyphenyl)-4-oxobutanamide?
N-(2-benzyl-3-phenyl-2,3-dihydrothiophen-5-yl)-4-(3,4-diethoxyphenyl)-4-oxobutanamide has a molecular weight of 515.68 g/mol, XLogP of 6.55, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzyl-3-phenyl-2,3-dihydrothiophen-5-yl)-4-(3,4-diethoxyphenyl)-4-oxobutanamide is sourced from PubChem (CID 143272031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).