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

C29H34ClN3O7S — CID 98109076

IUPACN-[2-(N-[(1R)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-chloro-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide
SMILESCOc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC(C)(C)C)c2cc(OC)c(OC)c(OC)c2)cc1Cl
InChIInChI=1S/C29H34ClN3O7S/c1-29(2,3)32-28(36)25(17-13-21(38-5)26(40-7)22(14-17)39-6)33(18-10-11-20(37-4)19(30)15-18)24(34)16-31-27(35)23-9-8-12-41-23/h8-15,25H,16H2,1-7H3,(H,31,35)(H,32,36)/t25-/m1/s1
InChIKeyOGPBLSRJPBXAIW-RUZDIDTESA-N
MW604.13 g/mol
LogP4.85
Rot. Bonds11

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

N-[2-(N-[(1R)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-chloro-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 98109076) has the molecular formula C29H34ClN3O7S and a molecular weight of 604.13 g/mol. Its IUPAC name is N-[2-(N-[(1R)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-chloro-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(N-[(1R)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-chloro-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide
PubChem CID98109076
Molecular FormulaC29H34ClN3O7S
Molecular Weight604.13 g/mol
Exact Mass603.18
IUPAC NameN-[2-(N-[(1R)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-chloro-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide
SMILESCOc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC(C)(C)C)c2cc(OC)c(OC)c(OC)c2)cc1Cl
InChIInChI=1S/C29H34ClN3O7S/c1-29(2,3)32-28(36)25(17-13-21(38-5)26(40-7)22(14-17)39-6)33(18-10-11-20(37-4)19(30)15-18)24(34)16-31-27(35)23-9-8-12-41-23/h8-15,25H,16H2,1-7H3,(H,31,35)(H,32,36)/t25-/m1/s1
InChIKeyOGPBLSRJPBXAIW-RUZDIDTESA-N
XLogP4.85
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.13
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(N-[(1S)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide
CID 98109092
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-(N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide
CID 3215912
N-[2-(N-[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-2-ethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide
CID 3215802
N-[2-(N-[(1S)-2-(tert-butylamino)-2-oxo-1-phenylethyl]-4-methylanilino)-2-oxoethyl]thiophene-2-carboxamide
CID 25317764
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-(3-chloro-4-methoxy-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
CID 98108983
N-[2-(N-[(1S)-2-(tert-butylamino)-2-oxo-1-phenylethyl]-2,6-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide
CID 25317813
N-[2-(4-chloro-N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
CID 3215754
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-[1,3-benzodioxol-5-yl-[(1R)-1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 98108691

Frequently Asked Questions

What is the IUPAC name of N-[2-(N-[(1R)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-chloro-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of 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) is N-[2-(N-[(1R)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-chloro-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(N-[(1R)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-chloro-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(N-[(1R)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-chloro-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide is COc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC(C)(C)C)c2cc(OC)c(OC)c(OC)c2)cc1Cl.
What is the InChIKey of N-[2-(N-[(1R)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-chloro-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is OGPBLSRJPBXAIW-RUZDIDTESA-N. The full InChI is InChI=1S/C29H34ClN3O7S/c1-29(2,3)32-28(36)25(17-13-21(38-5)26(40-7)22(14-17)39-6)33(18-10-11-20(37-4)19(30)15-18)24(34)16-31-27(35)23-9-8-12-41-23/h8-15,25H,16H2,1-7H3,(H,31,35)(H,32,36)/t25-/m1/s1.
What are the key properties of N-[2-(N-[(1R)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-chloro-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide?
N-[2-(N-[(1R)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-chloro-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 604.13 g/mol, XLogP of 4.85, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N-[(1R)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-chloro-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 98109076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).