N-(6-methylheptan-2-yl)-5-(2,3,4-trimethoxyphenyl)thiophene-2-carboxamide

C22H31NO4S — CID 46083057

IUPACN-(6-methylheptan-2-yl)-5-(2,3,4-trimethoxyphenyl)thiophene-2-carboxamide
SMILESCOc1ccc(-c2ccc(C(=O)NC(C)CCCC(C)C)s2)c(OC)c1OC
InChIInChI=1S/C22H31NO4S/c1-14(2)8-7-9-15(3)23-22(24)19-13-12-18(28-19)16-10-11-17(25-4)21(27-6)20(16)26-5/h10-15H,7-9H2,1-6H3,(H,23,24)
InChIKeyFMJQCDNICRIULE-UHFFFAOYSA-N
MW405.56 g/mol
LogP5.39
Rot. Bonds10

About N-(6-methylheptan-2-yl)-5-(2,3,4-trimethoxyphenyl)thiophene-2-carboxamide

N-(6-methylheptan-2-yl)-5-(2,3,4-trimethoxyphenyl)thiophene-2-carboxamide (PubChem CID 46083057) has the molecular formula C22H31NO4S and a molecular weight of 405.56 g/mol. Its IUPAC name is N-(6-methylheptan-2-yl)-5-(2,3,4-trimethoxyphenyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(6-methylheptan-2-yl)-5-(2,3,4-trimethoxyphenyl)thiophene-2-carboxamide
PubChem CID46083057
Molecular FormulaC22H31NO4S
Molecular Weight405.56 g/mol
Exact Mass405.20
IUPAC NameN-(6-methylheptan-2-yl)-5-(2,3,4-trimethoxyphenyl)thiophene-2-carboxamide
SMILESCOc1ccc(-c2ccc(C(=O)NC(C)CCCC(C)C)s2)c(OC)c1OC
InChIInChI=1S/C22H31NO4S/c1-14(2)8-7-9-15(3)23-22(24)19-13-12-18(28-19)16-10-11-17(25-4)21(27-6)20(16)26-5/h10-15H,7-9H2,1-6H3,(H,23,24)
InChIKeyFMJQCDNICRIULE-UHFFFAOYSA-N
XLogP5.39
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.56
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-methylbutyl)-5-(2,3,4-trimethoxyphenyl)thiophene-2-carboxamide
CID 46082797
N-[(1S)-1-phenylethyl]-5-(2,3,4-trimethoxyphenyl)thiophene-2-carboxamide
CID 92769174
5-chloro-2-methoxy-N-[(2R)-6-methylheptan-2-yl]benzamide
CID 2287612
N-[(2S)-6-methylheptan-2-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 92760464
5-(5-methylhexan-2-ylcarbamoyl)thiophene-2-carboxylic acid
CID 60721960
N-ethyl-N-(pyridin-4-ylmethyl)-5-(2,3,4-trimethoxyphenyl)thiophene-2-carboxamide
CID 46082935
3-[(2,3,4-trimethoxybenzoyl)amino]butanoic acid
CID 43410447
4,5-dibromo-N-(6-methylheptan-2-yl)thiophene-2-carboxamide
CID 71627844
2-methoxy-N-(6-methylheptan-2-yl)-4-methylsulfanylbenzamide
CID 2915555
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-(2,3-dimethoxyphenyl)propanoate
CID 55404199
methyl 5-[1-[5-(2-methoxyphenyl)thiophen-2-yl]ethylcarbamoyl]thiophene-2-carboxylate
CID 69292192
6-amino-N-(6-methylheptan-2-yl)pyridine-3-carboxamide
CID 62073113

Frequently Asked Questions

What is the IUPAC name of N-(6-methylheptan-2-yl)-5-(2,3,4-trimethoxyphenyl)thiophene-2-carboxamide?
The IUPAC name of N-(6-methylheptan-2-yl)-5-(2,3,4-trimethoxyphenyl)thiophene-2-carboxamide (CID 46083057) is N-(6-methylheptan-2-yl)-5-(2,3,4-trimethoxyphenyl)thiophene-2-carboxamide.
What is the SMILES notation for N-(6-methylheptan-2-yl)-5-(2,3,4-trimethoxyphenyl)thiophene-2-carboxamide?
The canonical SMILES for N-(6-methylheptan-2-yl)-5-(2,3,4-trimethoxyphenyl)thiophene-2-carboxamide is COc1ccc(-c2ccc(C(=O)NC(C)CCCC(C)C)s2)c(OC)c1OC.
What is the InChIKey of N-(6-methylheptan-2-yl)-5-(2,3,4-trimethoxyphenyl)thiophene-2-carboxamide?
The InChIKey is FMJQCDNICRIULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO4S/c1-14(2)8-7-9-15(3)23-22(24)19-13-12-18(28-19)16-10-11-17(25-4)21(27-6)20(16)26-5/h10-15H,7-9H2,1-6H3,(H,23,24).
What are the key properties of N-(6-methylheptan-2-yl)-5-(2,3,4-trimethoxyphenyl)thiophene-2-carboxamide?
N-(6-methylheptan-2-yl)-5-(2,3,4-trimethoxyphenyl)thiophene-2-carboxamide has a molecular weight of 405.56 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylheptan-2-yl)-5-(2,3,4-trimethoxyphenyl)thiophene-2-carboxamide is sourced from PubChem (CID 46083057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).