N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4-methylanilino)-2-oxoethyl]thiophene-2-carboxamide

C29H33N3O6S — CID 3215760

IUPACN-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4-methylanilino)-2-oxoethyl]thiophene-2-carboxamide
SMILESCOc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C29H33N3O6S/c1-19-8-11-21(12-9-19)32(26(33)18-31-28(34)25-7-5-15-39-25)27(29(35)30-17-22-6-4-14-38-22)20-10-13-23(36-2)24(16-20)37-3/h5,7-13,15-16,22,27H,4,6,14,17-18H2,1-3H3,(H,30,35)(H,31,34)
InChIKeyYYAJTZJFZHVUTB-UHFFFAOYSA-N
MW551.67 g/mol
LogP3.87
Rot. Bonds11

About N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4-methylanilino)-2-oxoethyl]thiophene-2-carboxamide

N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4-methylanilino)-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 3215760) has the molecular formula C29H33N3O6S and a molecular weight of 551.67 g/mol. Its IUPAC name is N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4-methylanilino)-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4-methylanilino)-2-oxoethyl]thiophene-2-carboxamide
PubChem CID3215760
Molecular FormulaC29H33N3O6S
Molecular Weight551.67 g/mol
Exact Mass551.21
IUPAC NameN-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4-methylanilino)-2-oxoethyl]thiophene-2-carboxamide
SMILESCOc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C29H33N3O6S/c1-19-8-11-21(12-9-19)32(26(33)18-31-28(34)25-7-5-15-39-25)27(29(35)30-17-22-6-4-14-38-22)20-10-13-23(36-2)24(16-20)37-3/h5,7-13,15-16,22,27H,4,6,14,17-18H2,1-3H3,(H,30,35)(H,31,34)
InChIKeyYYAJTZJFZHVUTB-UHFFFAOYSA-N
XLogP3.87
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.67
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-{(1Z)-1-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)amino]-3-oxoprop-1-en-2-yl}thiophene-2-carboxamide
CID 1946933
N-{(1Z)-1-(3,4-dimethoxyphenyl)-3-[(2-methylphenyl)amino]-3-oxoprop-1-en-2-yl}thiophene-2-carboxamide
CID 1968406
N-[2-(3,4-Dimethoxyphenyl)ethyl]-5-(morpholin-4-YL)-4-phenylthiophene-2-carboxamide
CID 20855299
N-[2-(3,4-diethoxyphenyl)ethyl]-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide
CID 20855303
(R)-2-(1-(3,4-dimethoxyphenyl)-4-(thiophen-2-ylmethylamino)butyl)-4-(4-ethylpiperazin-1-yl)isoindolin-1-one
CID 25125764
(R)-N-(4-(3,4-dimethoxyphenyl)-4-(4-(4-ethylpiperazin-1-yl)-1-oxoisoindolin-2-yl)butyl)thiophene-2-carboxamide
CID 25126424
Thiophene-2-carboxylic acid [3-(3,4-dimethoxy-benzoylamino)-phenyl]-amide
CID 1078727
N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 3215732
N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-3,5-dimethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide
CID 3215755
N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4-ethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide
CID 3215768
N-[2-(3,4-dimethoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
CID 3215889
N-[2-(4-methoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
CID 3215892

Frequently Asked Questions

What is the IUPAC name of N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4-methylanilino)-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4-methylanilino)-2-oxoethyl]thiophene-2-carboxamide (CID 3215760) is N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4-methylanilino)-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4-methylanilino)-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4-methylanilino)-2-oxoethyl]thiophene-2-carboxamide is COc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2ccc(C)cc2)cc1OC.
What is the InChIKey of N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4-methylanilino)-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is YYAJTZJFZHVUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O6S/c1-19-8-11-21(12-9-19)32(26(33)18-31-28(34)25-7-5-15-39-25)27(29(35)30-17-22-6-4-14-38-22)20-10-13-23(36-2)24(16-20)37-3/h5,7-13,15-16,22,27H,4,6,14,17-18H2,1-3H3,(H,30,35)(H,31,34).
What are the key properties of N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4-methylanilino)-2-oxoethyl]thiophene-2-carboxamide?
N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4-methylanilino)-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 551.67 g/mol, XLogP of 3.87, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4-methylanilino)-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 3215760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).