N-[2-(N-[(1S)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide

C29H35N3O7S — CID 98109092

IUPACN-[2-(N-[(1S)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide
SMILESCOc1cccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC(C)(C)C)c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C29H35N3O7S/c1-29(2,3)31-28(35)25(18-14-21(37-5)26(39-7)22(15-18)38-6)32(19-10-8-11-20(16-19)36-4)24(33)17-30-27(34)23-12-9-13-40-23/h8-16,25H,17H2,1-7H3,(H,30,34)(H,31,35)/t25-/m0/s1
InChIKeyQQBYUCOZMORNPG-VWLOTQADSA-N
MW569.68 g/mol
LogP4.20
Rot. Bonds11

About N-[2-(N-[(1S)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide

N-[2-(N-[(1S)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 98109092) has the molecular formula C29H35N3O7S and a molecular weight of 569.68 g/mol. Its IUPAC name is N-[2-(N-[(1S)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(N-[(1S)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide
PubChem CID98109092
Molecular FormulaC29H35N3O7S
Molecular Weight569.68 g/mol
Exact Mass569.22
IUPAC NameN-[2-(N-[(1S)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide
SMILESCOc1cccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC(C)(C)C)c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C29H35N3O7S/c1-29(2,3)31-28(35)25(18-14-21(37-5)26(39-7)22(15-18)38-6)32(19-10-8-11-20(16-19)36-4)24(33)17-30-27(34)23-12-9-13-40-23/h8-16,25H,17H2,1-7H3,(H,30,34)(H,31,35)/t25-/m0/s1
InChIKeyQQBYUCOZMORNPG-VWLOTQADSA-N
XLogP4.20
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.68
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-(N-[(1S)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(N-[(1R)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-chloro-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide
CID 98109076
N-[2-(N-[(1R)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-2,3-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide
CID 98109064
N-[2-(N-[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]thiophene-2-carboxamide
CID 3215799
N-[2-(3,4-dimethoxy-N-[(1S)-1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
CID 98108702
N-[2-(N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide
CID 3215912
N-[2-(4-fluoro-N-[1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-3-methylanilino)-2-oxoethyl]thiophene-2-carboxamide
CID 3228319
N-[2-(N-[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-2-ethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide
CID 3215802
N-[2-[1,3-benzodioxol-5-yl-[(1R)-1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 98108691
N-[2-(N-[(1S)-2-(tert-butylamino)-2-oxo-1-phenylethyl]-4-methylanilino)-2-oxoethyl]thiophene-2-carboxamide
CID 25317764
N-[2-(N-[(1S)-2-(tert-butylamino)-2-oxo-1-phenylethyl]-2,6-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide
CID 25317813
N-[2-[(2-methoxyphenyl)methyl-[1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 3215697
N-[2-(3-fluoro-N-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
CID 3215826

Frequently Asked Questions

What is the IUPAC name of N-[2-(N-[(1S)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(N-[(1S)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide (CID 98109092) is N-[2-(N-[(1S)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(N-[(1S)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(N-[(1S)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide is COc1cccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC(C)(C)C)c2cc(OC)c(OC)c(OC)c2)c1.
What is the InChIKey of N-[2-(N-[(1S)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is QQBYUCOZMORNPG-VWLOTQADSA-N. The full InChI is InChI=1S/C29H35N3O7S/c1-29(2,3)31-28(35)25(18-14-21(37-5)26(39-7)22(15-18)38-6)32(19-10-8-11-20(16-19)36-4)24(33)17-30-27(34)23-12-9-13-40-23/h8-16,25H,17H2,1-7H3,(H,30,34)(H,31,35)/t25-/m0/s1.
What are the key properties of N-[2-(N-[(1S)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide?
N-[2-(N-[(1S)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 569.68 g/mol, XLogP of 4.20, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N-[(1S)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 98109092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).