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

C21H24N2O4S — CID 7352144

IUPAC[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
SMILESCN(C)C(=O)c1ccc(NC(=O)COC(=O)c2cc3c(s2)CCCCC3)cc1
InChIInChI=1S/C21H24N2O4S/c1-23(2)20(25)14-8-10-16(11-9-14)22-19(24)13-27-21(26)18-12-15-6-4-3-5-7-17(15)28-18/h8-12H,3-7,13H2,1-2H3,(H,22,24)
InChIKeyFBGKXPPTIUQILY-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.51
Rot. Bonds5

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

[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate (PubChem CID 7352144) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
PubChem CID7352144
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
SMILESCN(C)C(=O)c1ccc(NC(=O)COC(=O)c2cc3c(s2)CCCCC3)cc1
InChIInChI=1S/C21H24N2O4S/c1-23(2)20(25)14-8-10-16(11-9-14)22-19(24)13-27-21(26)18-12-15-6-4-3-5-7-17(15)28-18/h8-12H,3-7,13H2,1-2H3,(H,22,24)
InChIKeyFBGKXPPTIUQILY-UHFFFAOYSA-N
XLogP3.51
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The IUPAC name of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate (CID 7352144) is [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate.
What is the SMILES notation for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The canonical SMILES for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate is CN(C)C(=O)c1ccc(NC(=O)COC(=O)c2cc3c(s2)CCCCC3)cc1.
What is the InChIKey of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The InChIKey is FBGKXPPTIUQILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-23(2)20(25)14-8-10-16(11-9-14)22-19(24)13-27-21(26)18-12-15-6-4-3-5-7-17(15)28-18/h8-12H,3-7,13H2,1-2H3,(H,22,24).
What are the key properties of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate is sourced from PubChem (CID 7352144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).