N-[2-(N-[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]thiophene-2-carboxamide

C27H30FN3O5S — CID 3215799

IUPACN-[2-(N-[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]thiophene-2-carboxamide
SMILESCOc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CNC(=O)c2cccs2)c2cccc(F)c2)cc1OC
InChIInChI=1S/C27H30FN3O5S/c1-27(2,3)30-26(34)24(17-11-12-20(35-4)21(14-17)36-5)31(19-9-6-8-18(28)15-19)23(32)16-29-25(33)22-10-7-13-37-22/h6-15,24H,16H2,1-5H3,(H,29,33)(H,30,34)
InChIKeyKHVIKQSOGLGXHM-UHFFFAOYSA-N
MW527.62 g/mol
LogP4.32
Rot. Bonds9

About N-[2-(N-[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]thiophene-2-carboxamide

N-[2-(N-[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 3215799) has the molecular formula C27H30FN3O5S and a molecular weight of 527.62 g/mol. Its IUPAC name is N-[2-(N-[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(N-[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]thiophene-2-carboxamide
PubChem CID3215799
Molecular FormulaC27H30FN3O5S
Molecular Weight527.62 g/mol
Exact Mass527.19
IUPAC NameN-[2-(N-[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]thiophene-2-carboxamide
SMILESCOc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CNC(=O)c2cccs2)c2cccc(F)c2)cc1OC
InChIInChI=1S/C27H30FN3O5S/c1-27(2,3)30-26(34)24(17-11-12-20(35-4)21(14-17)36-5)31(19-9-6-8-18(28)15-19)23(32)16-29-25(33)22-10-7-13-37-22/h6-15,24H,16H2,1-5H3,(H,29,33)(H,30,34)
InChIKeyKHVIKQSOGLGXHM-UHFFFAOYSA-N
XLogP4.32
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-2-ethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide
CID 3215802
N-[2-(3-fluoro-N-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
CID 3215826
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-(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-(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-(3-fluoro-N-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
CID 25316637
N-[2-(N-[(1S)-2-(tert-butylamino)-2-oxo-1-phenylethyl]-4-methylanilino)-2-oxoethyl]thiophene-2-carboxamide
CID 25317764
N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
CID 3215747
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-[(1S)-2-(tert-butylamino)-2-oxo-1-phenylethyl]-2,6-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide
CID 25317813

Frequently Asked Questions

What is the IUPAC name of N-[2-(N-[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(N-[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]thiophene-2-carboxamide (CID 3215799) is N-[2-(N-[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(N-[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(N-[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]thiophene-2-carboxamide is COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CNC(=O)c2cccs2)c2cccc(F)c2)cc1OC.
What is the InChIKey of N-[2-(N-[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is KHVIKQSOGLGXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O5S/c1-27(2,3)30-26(34)24(17-11-12-20(35-4)21(14-17)36-5)31(19-9-6-8-18(28)15-19)23(32)16-29-25(33)22-10-7-13-37-22/h6-15,24H,16H2,1-5H3,(H,29,33)(H,30,34).
What are the key properties of N-[2-(N-[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]thiophene-2-carboxamide?
N-[2-(N-[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 527.62 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N-[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 3215799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).