N-[2-(N-acetyl-3,4,5-trimethoxyanilino)ethyl]thiophene-2-carboxamide

C18H22N2O5S — CID 113063397

IUPACN-[2-(N-acetyl-3,4,5-trimethoxyanilino)ethyl]thiophene-2-carboxamide
SMILESCOc1cc(N(CCNC(=O)c2cccs2)C(C)=O)cc(OC)c1OC
InChIInChI=1S/C18H22N2O5S/c1-12(21)20(8-7-19-18(22)16-6-5-9-26-16)13-10-14(23-2)17(25-4)15(11-13)24-3/h5-6,9-11H,7-8H2,1-4H3,(H,19,22)
InChIKeyIWLHJJWSWDXDMF-UHFFFAOYSA-N
MW378.45 g/mol
LogP2.56
Rot. Bonds8

About N-[2-(N-acetyl-3,4,5-trimethoxyanilino)ethyl]thiophene-2-carboxamide

N-[2-(N-acetyl-3,4,5-trimethoxyanilino)ethyl]thiophene-2-carboxamide (PubChem CID 113063397) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is N-[2-(N-acetyl-3,4,5-trimethoxyanilino)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(N-acetyl-3,4,5-trimethoxyanilino)ethyl]thiophene-2-carboxamide
PubChem CID113063397
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC NameN-[2-(N-acetyl-3,4,5-trimethoxyanilino)ethyl]thiophene-2-carboxamide
SMILESCOc1cc(N(CCNC(=O)c2cccs2)C(C)=O)cc(OC)c1OC
InChIInChI=1S/C18H22N2O5S/c1-12(21)20(8-7-19-18(22)16-6-5-9-26-16)13-10-14(23-2)17(25-4)15(11-13)24-3/h5-6,9-11H,7-8H2,1-4H3,(H,19,22)
InChIKeyIWLHJJWSWDXDMF-UHFFFAOYSA-N
XLogP2.56
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(N-acetylanilino)ethyl]thiophene-2-carboxamide
CID 113057163
N-[2-(N-acetyl-2,5-dimethylanilino)ethyl]thiophene-2-carboxamide
CID 113057769
N-[2-(N-acetyl-4-ethoxyanilino)ethyl]thiophene-2-carboxamide
CID 113060835
N-[2-(N-acetyl-3-chloro-4-methylanilino)ethyl]thiophene-2-carboxamide
CID 113059977
N-[2-(N-acetyl-2-ethylanilino)ethyl]thiophene-2-carboxamide
CID 113058294
N-[2-(N-acetyl-2,6-dichloroanilino)ethyl]thiophene-2-carboxamide
CID 113063780
N-[2-(N-acetyl-4-chloro-2-methylanilino)ethyl]thiophene-2-carboxamide
CID 113059891
N-[2-(N-acetyl-4-cyanoanilino)ethyl]-3,4,5-trimethoxybenzamide
CID 113064337
N-[2-(N-acetyl-2-cyanoanilino)ethyl]-3,4,5-trimethoxybenzamide
CID 113064117
N-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)ethyl]thiophene-2-carboxamide
CID 113070260
N-[2-[N-acetyl-4-(4-methylpiperidin-1-yl)anilino]ethyl]thiophene-2-carboxamide
CID 113062423
N-[2-[acetyl(benzyl)amino]ethyl]thiophene-2-carboxamide
CID 113053992

Frequently Asked Questions

What is the IUPAC name of N-[2-(N-acetyl-3,4,5-trimethoxyanilino)ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(N-acetyl-3,4,5-trimethoxyanilino)ethyl]thiophene-2-carboxamide (CID 113063397) is N-[2-(N-acetyl-3,4,5-trimethoxyanilino)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(N-acetyl-3,4,5-trimethoxyanilino)ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(N-acetyl-3,4,5-trimethoxyanilino)ethyl]thiophene-2-carboxamide is COc1cc(N(CCNC(=O)c2cccs2)C(C)=O)cc(OC)c1OC.
What is the InChIKey of N-[2-(N-acetyl-3,4,5-trimethoxyanilino)ethyl]thiophene-2-carboxamide?
The InChIKey is IWLHJJWSWDXDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-12(21)20(8-7-19-18(22)16-6-5-9-26-16)13-10-14(23-2)17(25-4)15(11-13)24-3/h5-6,9-11H,7-8H2,1-4H3,(H,19,22).
What are the key properties of N-[2-(N-acetyl-3,4,5-trimethoxyanilino)ethyl]thiophene-2-carboxamide?
N-[2-(N-acetyl-3,4,5-trimethoxyanilino)ethyl]thiophene-2-carboxamide has a molecular weight of 378.45 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N-acetyl-3,4,5-trimethoxyanilino)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 113063397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).