[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate

C16H22N2O4S — CID 4883633

IUPAC[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
SMILESCC(C)C(OC(=O)c1cc2c(s1)CCCCC2)C(=O)NC(N)=O
InChIInChI=1S/C16H22N2O4S/c1-9(2)13(14(19)18-16(17)21)22-15(20)12-8-10-6-4-3-5-7-11(10)23-12/h8-9,13H,3-7H2,1-2H3,(H3,17,18,19,21)
InChIKeyVVBGZOVWTONFLC-UHFFFAOYSA-N
MW338.43 g/mol
LogP2.39
Rot. Bonds4

About [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate

[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate (PubChem CID 4883633) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
PubChem CID4883633
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
SMILESCC(C)C(OC(=O)c1cc2c(s1)CCCCC2)C(=O)NC(N)=O
InChIInChI=1S/C16H22N2O4S/c1-9(2)13(14(19)18-16(17)21)22-15(20)12-8-10-6-4-3-5-7-11(10)23-12/h8-9,13H,3-7H2,1-2H3,(H3,17,18,19,21)
InChIKeyVVBGZOVWTONFLC-UHFFFAOYSA-N
XLogP2.39
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The IUPAC name of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate (CID 4883633) is [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate.
What is the SMILES notation for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The canonical SMILES for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate is CC(C)C(OC(=O)c1cc2c(s1)CCCCC2)C(=O)NC(N)=O.
What is the InChIKey of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The InChIKey is VVBGZOVWTONFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-9(2)13(14(19)18-16(17)21)22-15(20)12-8-10-6-4-3-5-7-11(10)23-12/h8-9,13H,3-7H2,1-2H3,(H3,17,18,19,21).
What are the key properties of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate has a molecular weight of 338.43 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate is sourced from PubChem (CID 4883633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).