methyl 2-[methyl-(3-methylbenzoyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate

C18H15NO5S — CID 160720781

IUPACmethyl 2-[methyl-(3-methylbenzoyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate
SMILESCOC(=O)c1cc2sc(N(C)C(=O)c3cccc(C)c3)cc2oc1=O
InChIInChI=1S/C18H15NO5S/c1-10-5-4-6-11(7-10)16(20)19(2)15-9-13-14(25-15)8-12(17(21)23-3)18(22)24-13/h4-9H,1-3H3
InChIKeyAGKZJHIVKGPPER-UHFFFAOYSA-N
MW357.39 g/mol
LogP3.23
Rot. Bonds3

About methyl 2-[methyl-(3-methylbenzoyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate

methyl 2-[methyl-(3-methylbenzoyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate (PubChem CID 160720781) has the molecular formula C18H15NO5S and a molecular weight of 357.39 g/mol. Its IUPAC name is methyl 2-[methyl-(3-methylbenzoyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[methyl-(3-methylbenzoyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate
PubChem CID160720781
Molecular FormulaC18H15NO5S
Molecular Weight357.39 g/mol
Exact Mass357.07
IUPAC Namemethyl 2-[methyl-(3-methylbenzoyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate
SMILESCOC(=O)c1cc2sc(N(C)C(=O)c3cccc(C)c3)cc2oc1=O
InChIInChI=1S/C18H15NO5S/c1-10-5-4-6-11(7-10)16(20)19(2)15-9-13-14(25-15)8-12(17(21)23-3)18(22)24-13/h4-9H,1-3H3
InChIKeyAGKZJHIVKGPPER-UHFFFAOYSA-N
XLogP3.23
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[methyl-(3-methylbenzoyl)amino]-5-oxothieno[3,2-b]pyran-6-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 methyl 2-[methyl-(3-methylbenzoyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate?
The IUPAC name of methyl 2-[methyl-(3-methylbenzoyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate (CID 160720781) is methyl 2-[methyl-(3-methylbenzoyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate.
What is the SMILES notation for methyl 2-[methyl-(3-methylbenzoyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate?
The canonical SMILES for methyl 2-[methyl-(3-methylbenzoyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate is COC(=O)c1cc2sc(N(C)C(=O)c3cccc(C)c3)cc2oc1=O.
What is the InChIKey of methyl 2-[methyl-(3-methylbenzoyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate?
The InChIKey is AGKZJHIVKGPPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5S/c1-10-5-4-6-11(7-10)16(20)19(2)15-9-13-14(25-15)8-12(17(21)23-3)18(22)24-13/h4-9H,1-3H3.
What are the key properties of methyl 2-[methyl-(3-methylbenzoyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate?
methyl 2-[methyl-(3-methylbenzoyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate has a molecular weight of 357.39 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl-(3-methylbenzoyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate is sourced from PubChem (CID 160720781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).