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

C19H21NO3S — CID 2668983

IUPAC[2-(N-methylanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
SMILESCN(C(=O)COC(=O)c1cc2c(s1)CCCCC2)c1ccccc1
InChIInChI=1S/C19H21NO3S/c1-20(15-9-5-3-6-10-15)18(21)13-23-19(22)17-12-14-8-4-2-7-11-16(14)24-17/h3,5-6,9-10,12H,2,4,7-8,11,13H2,1H3
InChIKeyXIPAAMMKUHLGGT-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.84
Rot. Bonds4

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

[2-(N-methylanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate (PubChem CID 2668983) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(N-methylanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
PubChem CID2668983
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name[2-(N-methylanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
SMILESCN(C(=O)COC(=O)c1cc2c(s1)CCCCC2)c1ccccc1
InChIInChI=1S/C19H21NO3S/c1-20(15-9-5-3-6-10-15)18(21)13-23-19(22)17-12-14-8-4-2-7-11-16(14)24-17/h3,5-6,9-10,12H,2,4,7-8,11,13H2,1H3
InChIKeyXIPAAMMKUHLGGT-UHFFFAOYSA-N
XLogP3.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate (CID 2668983) is [2-(N-methylanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate.
What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate is CN(C(=O)COC(=O)c1cc2c(s1)CCCCC2)c1ccccc1.
What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The InChIKey is XIPAAMMKUHLGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-20(15-9-5-3-6-10-15)18(21)13-23-19(22)17-12-14-8-4-2-7-11-16(14)24-17/h3,5-6,9-10,12H,2,4,7-8,11,13H2,1H3.
What are the key properties of [2-(N-methylanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
[2-(N-methylanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate has a molecular weight of 343.45 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-methylanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate is sourced from PubChem (CID 2668983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).