N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-3,5-dimethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide

C30H35N3O8S — CID 3215755

IUPACN-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-3,5-dimethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide
SMILESCOc1cc(OC)cc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NCC2CCCO2)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C30H35N3O8S/c1-37-22-14-20(15-23(16-22)38-2)33(27(34)18-32-29(35)26-8-6-12-42-26)28(30(36)31-17-21-7-5-11-41-21)19-9-10-24(39-3)25(13-19)40-4/h6,8-10,12-16,21,28H,5,7,11,17-18H2,1-4H3,(H,31,36)(H,32,35)
InChIKeyTZEUHBZSMOHSFM-UHFFFAOYSA-N
MW597.69 g/mol
LogP3.58
Rot. Bonds13

About N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-3,5-dimethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide

N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-3,5-dimethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 3215755) has the molecular formula C30H35N3O8S and a molecular weight of 597.69 g/mol. Its IUPAC name is N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-3,5-dimethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-3,5-dimethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide
PubChem CID3215755
Molecular FormulaC30H35N3O8S
Molecular Weight597.69 g/mol
Exact Mass597.21
IUPAC NameN-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-3,5-dimethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide
SMILESCOc1cc(OC)cc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NCC2CCCO2)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C30H35N3O8S/c1-37-22-14-20(15-23(16-22)38-2)33(27(34)18-32-29(35)26-8-6-12-42-26)28(30(36)31-17-21-7-5-11-41-21)19-9-10-24(39-3)25(13-19)40-4/h6,8-10,12-16,21,28H,5,7,11,17-18H2,1-4H3,(H,31,36)(H,32,35)
InChIKeyTZEUHBZSMOHSFM-UHFFFAOYSA-N
XLogP3.58
TPSA124.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.69
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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]-3,5-dimethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-3,5-dimethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide (CID 3215755) is N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-3,5-dimethoxyanilino)-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]-3,5-dimethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-3,5-dimethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide is COc1cc(OC)cc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NCC2CCCO2)c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-3,5-dimethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is TZEUHBZSMOHSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O8S/c1-37-22-14-20(15-23(16-22)38-2)33(27(34)18-32-29(35)26-8-6-12-42-26)28(30(36)31-17-21-7-5-11-41-21)19-9-10-24(39-3)25(13-19)40-4/h6,8-10,12-16,21,28H,5,7,11,17-18H2,1-4H3,(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]-3,5-dimethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide?
N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-3,5-dimethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 597.69 g/mol, XLogP of 3.58, 13 rotatable bonds, 2 hydrogen bond donors, and 9 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]-3,5-dimethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 3215755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).