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

C19H21ClN2O2S — CID 9145543

IUPACN-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCN(CC(=O)Nc1ccccc1Cl)C(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C19H21ClN2O2S/c1-22(12-18(23)21-15-9-6-5-8-14(15)20)19(24)17-11-13-7-3-2-4-10-16(13)25-17/h5-6,8-9,11H,2-4,7,10,12H2,1H3,(H,21,23)
InChIKeyLIUUXTOLDKMFFM-UHFFFAOYSA-N
MW376.91 g/mol
LogP4.38
Rot. Bonds4

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

N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (PubChem CID 9145543) has the molecular formula C19H21ClN2O2S and a molecular weight of 376.91 g/mol. Its IUPAC name is N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
PubChem CID9145543
Molecular FormulaC19H21ClN2O2S
Molecular Weight376.91 g/mol
Exact Mass376.10
IUPAC NameN-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCN(CC(=O)Nc1ccccc1Cl)C(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C19H21ClN2O2S/c1-22(12-18(23)21-15-9-6-5-8-14(15)20)19(24)17-11-13-7-3-2-4-10-16(13)25-17/h5-6,8-9,11H,2-4,7,10,12H2,1H3,(H,21,23)
InChIKeyLIUUXTOLDKMFFM-UHFFFAOYSA-N
XLogP4.38
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The IUPAC name of N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (CID 9145543) is N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is CN(CC(=O)Nc1ccccc1Cl)C(=O)c1cc2c(s1)CCCCC2.
What is the InChIKey of N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The InChIKey is LIUUXTOLDKMFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O2S/c1-22(12-18(23)21-15-9-6-5-8-14(15)20)19(24)17-11-13-7-3-2-4-10-16(13)25-17/h5-6,8-9,11H,2-4,7,10,12H2,1H3,(H,21,23).
What are the key properties of N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide has a molecular weight of 376.91 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is sourced from PubChem (CID 9145543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).