N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4-ethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide

C30H35N3O7S — CID 3215768

IUPACN-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4-ethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide
SMILESCCOc1ccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NCC2CCCO2)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C30H35N3O7S/c1-4-39-22-12-10-21(11-13-22)33(27(34)19-32-29(35)26-8-6-16-41-26)28(30(36)31-18-23-7-5-15-40-23)20-9-14-24(37-2)25(17-20)38-3/h6,8-14,16-17,23,28H,4-5,7,15,18-19H2,1-3H3,(H,31,36)(H,32,35)
InChIKeyJESUEJPZAAUGHQ-UHFFFAOYSA-N
MW581.69 g/mol
LogP3.96
Rot. Bonds13

About N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4-ethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide

N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4-ethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 3215768) has the molecular formula C30H35N3O7S and a molecular weight of 581.69 g/mol. Its IUPAC name is N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4-ethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4-ethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide
PubChem CID3215768
Molecular FormulaC30H35N3O7S
Molecular Weight581.69 g/mol
Exact Mass581.22
IUPAC NameN-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4-ethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide
SMILESCCOc1ccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NCC2CCCO2)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C30H35N3O7S/c1-4-39-22-12-10-21(11-13-22)33(27(34)19-32-29(35)26-8-6-16-41-26)28(30(36)31-18-23-7-5-15-40-23)20-9-14-24(37-2)25(17-20)38-3/h6,8-14,16-17,23,28H,4-5,7,15,18-19H2,1-3H3,(H,31,36)(H,32,35)
InChIKeyJESUEJPZAAUGHQ-UHFFFAOYSA-N
XLogP3.96
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.69
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4-ethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4-ethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide (CID 3215768) is N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4-ethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4-ethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4-ethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide is CCOc1ccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NCC2CCCO2)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4-ethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is JESUEJPZAAUGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O7S/c1-4-39-22-12-10-21(11-13-22)33(27(34)19-32-29(35)26-8-6-16-41-26)28(30(36)31-18-23-7-5-15-40-23)20-9-14-24(37-2)25(17-20)38-3/h6,8-14,16-17,23,28H,4-5,7,15,18-19H2,1-3H3,(H,31,36)(H,32,35).
What are the key properties of N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4-ethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide?
N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4-ethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 581.69 g/mol, XLogP of 3.96, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4-ethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 3215768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).