N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

C20H24N2O3S — CID 9426402

IUPACN-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCOc1ccc(NC(=O)CN(C)C(=O)c2cc3c(s2)CCCCC3)cc1
InChIInChI=1S/C20H24N2O3S/c1-22(13-19(23)21-15-8-10-16(25-2)11-9-15)20(24)18-12-14-6-4-3-5-7-17(14)26-18/h8-12H,3-7,13H2,1-2H3,(H,21,23)
InChIKeyVHWDBMHJEFTZOK-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.74
Rot. Bonds5

About N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (PubChem CID 9426402) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
PubChem CID9426402
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC NameN-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCOc1ccc(NC(=O)CN(C)C(=O)c2cc3c(s2)CCCCC3)cc1
InChIInChI=1S/C20H24N2O3S/c1-22(13-19(23)21-15-8-10-16(25-2)11-9-15)20(24)18-12-14-6-4-3-5-7-17(14)26-18/h8-12H,3-7,13H2,1-2H3,(H,21,23)
InChIKeyVHWDBMHJEFTZOK-UHFFFAOYSA-N
XLogP3.74
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9426403
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 18104437
N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 55328408
N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 4820768
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 27807231
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7650012
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7291748
5-acetyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 9089320
N-[2-(4-methoxyphenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 24538278
N'-[2-(4-methoxyphenoxy)acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 24643149
2-(4-methoxyphenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone
CID 63528902
N-[4-(2-methoxyethoxy)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 46433939

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The IUPAC name of N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (CID 9426402) is N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is COc1ccc(NC(=O)CN(C)C(=O)c2cc3c(s2)CCCCC3)cc1.
What is the InChIKey of N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The InChIKey is VHWDBMHJEFTZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-22(13-19(23)21-15-8-10-16(25-2)11-9-15)20(24)18-12-14-6-4-3-5-7-17(14)26-18/h8-12H,3-7,13H2,1-2H3,(H,21,23).
What are the key properties of N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide has a molecular weight of 372.49 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is sourced from PubChem (CID 9426402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).