6,6-dimethyl-3-(thiophene-2-carbonyl)-5,7-dihydro-1,2-benzoxazol-4-one

C14H13NO3S — CID 2753801

IUPAC6,6-dimethyl-3-(thiophene-2-carbonyl)-5,7-dihydro-1,2-benzoxazol-4-one
SMILESCC1(C)CC(=O)c2c(C(=O)c3cccs3)noc2C1
InChIInChI=1S/C14H13NO3S/c1-14(2)6-8(16)11-9(7-14)18-15-12(11)13(17)10-4-3-5-19-10/h3-5H,6-7H2,1-2H3
InChIKeySGVLGNZSEZMZEM-UHFFFAOYSA-N
MW275.33 g/mol
LogP3.12
Rot. Bonds2

About 6,6-dimethyl-3-(thiophene-2-carbonyl)-5,7-dihydro-1,2-benzoxazol-4-one

6,6-dimethyl-3-(thiophene-2-carbonyl)-5,7-dihydro-1,2-benzoxazol-4-one (PubChem CID 2753801) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is 6,6-dimethyl-3-(thiophene-2-carbonyl)-5,7-dihydro-1,2-benzoxazol-4-one.

Molecular Properties

Compound Name6,6-dimethyl-3-(thiophene-2-carbonyl)-5,7-dihydro-1,2-benzoxazol-4-one
PubChem CID2753801
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Name6,6-dimethyl-3-(thiophene-2-carbonyl)-5,7-dihydro-1,2-benzoxazol-4-one
SMILESCC1(C)CC(=O)c2c(C(=O)c3cccs3)noc2C1
InChIInChI=1S/C14H13NO3S/c1-14(2)6-8(16)11-9(7-14)18-15-12(11)13(17)10-4-3-5-19-10/h3-5H,6-7H2,1-2H3
InChIKeySGVLGNZSEZMZEM-UHFFFAOYSA-N
XLogP3.12
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6,6-dimethyl-3-(thiophene-2-carbonyl)-5,7-dihydro-1,2-benzoxazol-4-one 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 6,6-dimethyl-3-(thiophene-2-carbonyl)-5,7-dihydro-1,2-benzoxazol-4-one?
The IUPAC name of 6,6-dimethyl-3-(thiophene-2-carbonyl)-5,7-dihydro-1,2-benzoxazol-4-one (CID 2753801) is 6,6-dimethyl-3-(thiophene-2-carbonyl)-5,7-dihydro-1,2-benzoxazol-4-one.
What is the SMILES notation for 6,6-dimethyl-3-(thiophene-2-carbonyl)-5,7-dihydro-1,2-benzoxazol-4-one?
The canonical SMILES for 6,6-dimethyl-3-(thiophene-2-carbonyl)-5,7-dihydro-1,2-benzoxazol-4-one is CC1(C)CC(=O)c2c(C(=O)c3cccs3)noc2C1.
What is the InChIKey of 6,6-dimethyl-3-(thiophene-2-carbonyl)-5,7-dihydro-1,2-benzoxazol-4-one?
The InChIKey is SGVLGNZSEZMZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S/c1-14(2)6-8(16)11-9(7-14)18-15-12(11)13(17)10-4-3-5-19-10/h3-5H,6-7H2,1-2H3.
What are the key properties of 6,6-dimethyl-3-(thiophene-2-carbonyl)-5,7-dihydro-1,2-benzoxazol-4-one?
6,6-dimethyl-3-(thiophene-2-carbonyl)-5,7-dihydro-1,2-benzoxazol-4-one has a molecular weight of 275.33 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-(thiophene-2-carbonyl)-5,7-dihydro-1,2-benzoxazol-4-one is sourced from PubChem (CID 2753801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).