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

C30H37N3O6S — CID 3215942

IUPACN-[2-(N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-4-ethylanilino)-2-oxoethyl]thiophene-2-carboxamide
SMILESCCc1ccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NC(C)(C)C)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C30H37N3O6S/c1-8-19-11-13-21(14-12-19)33(25(34)18-31-28(35)24-10-9-15-40-24)26(29(36)32-30(2,3)4)20-16-22(37-5)27(39-7)23(17-20)38-6/h9-17,26H,8,18H2,1-7H3,(H,31,35)(H,32,36)
InChIKeyUIFGCIVUUOUJGH-UHFFFAOYSA-N
MW567.71 g/mol
LogP4.76
Rot. Bonds11

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

N-[2-(N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-4-ethylanilino)-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 3215942) has the molecular formula C30H37N3O6S and a molecular weight of 567.71 g/mol. Its IUPAC name is N-[2-(N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-4-ethylanilino)-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-4-ethylanilino)-2-oxoethyl]thiophene-2-carboxamide
PubChem CID3215942
Molecular FormulaC30H37N3O6S
Molecular Weight567.71 g/mol
Exact Mass567.24
IUPAC NameN-[2-(N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-4-ethylanilino)-2-oxoethyl]thiophene-2-carboxamide
SMILESCCc1ccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NC(C)(C)C)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C30H37N3O6S/c1-8-19-11-13-21(14-12-19)33(25(34)18-31-28(35)24-10-9-15-40-24)26(29(36)32-30(2,3)4)20-16-22(37-5)27(39-7)23(17-20)38-6/h9-17,26H,8,18H2,1-7H3,(H,31,35)(H,32,36)
InChIKeyUIFGCIVUUOUJGH-UHFFFAOYSA-N
XLogP4.76
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.71
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-4-ethylanilino)-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-4-ethylanilino)-2-oxoethyl]thiophene-2-carboxamide (CID 3215942) is N-[2-(N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-4-ethylanilino)-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-4-ethylanilino)-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-4-ethylanilino)-2-oxoethyl]thiophene-2-carboxamide is CCc1ccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NC(C)(C)C)c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of N-[2-(N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-4-ethylanilino)-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is UIFGCIVUUOUJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O6S/c1-8-19-11-13-21(14-12-19)33(25(34)18-31-28(35)24-10-9-15-40-24)26(29(36)32-30(2,3)4)20-16-22(37-5)27(39-7)23(17-20)38-6/h9-17,26H,8,18H2,1-7H3,(H,31,35)(H,32,36).
What are the key properties of N-[2-(N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-4-ethylanilino)-2-oxoethyl]thiophene-2-carboxamide?
N-[2-(N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-4-ethylanilino)-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 567.71 g/mol, XLogP of 4.76, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-4-ethylanilino)-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 3215942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).