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

C20H24N2O2S — CID 18104437

IUPACN-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)c2cc3c(s2)CCCCC3)cc1
InChIInChI=1S/C20H24N2O2S/c1-14-8-10-16(11-9-14)21-19(23)13-22(2)20(24)18-12-15-6-4-3-5-7-17(15)25-18/h8-12H,3-7,13H2,1-2H3,(H,21,23)
InChIKeyXUWVBXZFSULQMQ-UHFFFAOYSA-N
MW356.49 g/mol
LogP4.04
Rot. Bonds4

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

N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (PubChem CID 18104437) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
PubChem CID18104437
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC NameN-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)c2cc3c(s2)CCCCC3)cc1
InChIInChI=1S/C20H24N2O2S/c1-14-8-10-16(11-9-14)21-19(23)13-22(2)20(24)18-12-15-6-4-3-5-7-17(15)25-18/h8-12H,3-7,13H2,1-2H3,(H,21,23)
InChIKeyXUWVBXZFSULQMQ-UHFFFAOYSA-N
XLogP4.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 9426402
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7291748
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9426403
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-(4-methylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2414670
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7650012
1-(4-methylphenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)urea
CID 17268199
N,5-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]-4-propylthiophene-2-carboxamide
CID 9374479
N-[4-[(dimethylamino)methyl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 31416820
[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7622965

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The IUPAC name of N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (CID 18104437) is N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The canonical SMILES for N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is Cc1ccc(NC(=O)CN(C)C(=O)c2cc3c(s2)CCCCC3)cc1.
What is the InChIKey of N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The InChIKey is XUWVBXZFSULQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-14-8-10-16(11-9-14)21-19(23)13-22(2)20(24)18-12-15-6-4-3-5-7-17(15)25-18/h8-12H,3-7,13H2,1-2H3,(H,21,23).
What are the key properties of N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide has a molecular weight of 356.49 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is sourced from PubChem (CID 18104437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).