N-[2-(4-ethoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide

C28H31N3O5S — CID 3215887

IUPACN-[2-(4-ethoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
SMILESCCOc1ccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1
InChIInChI=1S/C28H31N3O5S/c1-2-35-22-14-12-21(13-15-22)31(25(32)19-30-27(33)24-11-7-17-37-24)26(20-8-4-3-5-9-20)28(34)29-18-23-10-6-16-36-23/h3-5,7-9,11-15,17,23,26H,2,6,10,16,18-19H2,1H3,(H,29,34)(H,30,33)
InChIKeyKKISJNXTYKWOOB-UHFFFAOYSA-N
MW521.64 g/mol
LogP3.95
Rot. Bonds11

About N-[2-(4-ethoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide

N-[2-(4-ethoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 3215887) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is N-[2-(4-ethoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-ethoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
PubChem CID3215887
Molecular FormulaC28H31N3O5S
Molecular Weight521.64 g/mol
Exact Mass521.20
IUPAC NameN-[2-(4-ethoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
SMILESCCOc1ccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1
InChIInChI=1S/C28H31N3O5S/c1-2-35-22-14-12-21(13-15-22)31(25(32)19-30-27(33)24-11-7-17-37-24)26(20-8-4-3-5-9-20)28(34)29-18-23-10-6-16-36-23/h3-5,7-9,11-15,17,23,26H,2,6,10,16,18-19H2,1H3,(H,29,34)(H,30,33)
InChIKeyKKISJNXTYKWOOB-UHFFFAOYSA-N
XLogP3.95
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,4-dimethoxy-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
CID 92533770
N-[2-oxo-2-(2,4,6-trimethyl-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)ethyl]thiophene-2-carboxamide
CID 25317281
N-[2-[2,3-dihydro-1H-inden-5-yl-[(1R)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 25317208
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-(2,4-dimethyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
CID 3215866
N-[2-(N-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide
CID 92533724
N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
CID 3215747
N-[2-(3-chloro-4-fluoro-N-[(1R)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
CID 98108953
N-[2-(2,3-dimethyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
CID 3215867
N-[2-(2,3-dimethyl-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
CID 25317372
N-[2-[4-[(2R)-butan-2-yl]-N-[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]anilino]-2-oxoethyl]thiophene-2-carboxamide
CID 98108755
N-[2-[benzyl-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 40786023

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(4-ethoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide (CID 3215887) is N-[2-(4-ethoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(4-ethoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(4-ethoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide is CCOc1ccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1.
What is the InChIKey of N-[2-(4-ethoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is KKISJNXTYKWOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5S/c1-2-35-22-14-12-21(13-15-22)31(25(32)19-30-27(33)24-11-7-17-37-24)26(20-8-4-3-5-9-20)28(34)29-18-23-10-6-16-36-23/h3-5,7-9,11-15,17,23,26H,2,6,10,16,18-19H2,1H3,(H,29,34)(H,30,33).
What are the key properties of N-[2-(4-ethoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide?
N-[2-(4-ethoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 521.64 g/mol, XLogP of 3.95, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 3215887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).