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

C18H16N2O5S — CID 164521210

IUPACmethyl 2-[methyl-[(3-methylphenyl)carbamoyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylate
SMILESCOC(=O)c1cc2sc(N(C)C(=O)Nc3cccc(C)c3)cc2oc1=O
InChIInChI=1S/C18H16N2O5S/c1-10-5-4-6-11(7-10)19-18(23)20(2)15-9-13-14(26-15)8-12(16(21)24-3)17(22)25-13/h4-9H,1-3H3,(H,19,23)
InChIKeyGWVFGWULYWHCDM-UHFFFAOYSA-N
MW372.40 g/mol
LogP3.62
Rot. Bonds3

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

methyl 2-[methyl-[(3-methylphenyl)carbamoyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylate (PubChem CID 164521210) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is methyl 2-[methyl-[(3-methylphenyl)carbamoyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[methyl-[(3-methylphenyl)carbamoyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylate
PubChem CID164521210
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Namemethyl 2-[methyl-[(3-methylphenyl)carbamoyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylate
SMILESCOC(=O)c1cc2sc(N(C)C(=O)Nc3cccc(C)c3)cc2oc1=O
InChIInChI=1S/C18H16N2O5S/c1-10-5-4-6-11(7-10)19-18(23)20(2)15-9-13-14(26-15)8-12(16(21)24-3)17(22)25-13/h4-9H,1-3H3,(H,19,23)
InChIKeyGWVFGWULYWHCDM-UHFFFAOYSA-N
XLogP3.62
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl-[(3-methylphenyl)carbamoyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylate?
The IUPAC name of methyl 2-[methyl-[(3-methylphenyl)carbamoyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylate (CID 164521210) is methyl 2-[methyl-[(3-methylphenyl)carbamoyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylate.
What is the SMILES notation for methyl 2-[methyl-[(3-methylphenyl)carbamoyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylate?
The canonical SMILES for methyl 2-[methyl-[(3-methylphenyl)carbamoyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylate is COC(=O)c1cc2sc(N(C)C(=O)Nc3cccc(C)c3)cc2oc1=O.
What is the InChIKey of methyl 2-[methyl-[(3-methylphenyl)carbamoyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylate?
The InChIKey is GWVFGWULYWHCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S/c1-10-5-4-6-11(7-10)19-18(23)20(2)15-9-13-14(26-15)8-12(16(21)24-3)17(22)25-13/h4-9H,1-3H3,(H,19,23).
What are the key properties of methyl 2-[methyl-[(3-methylphenyl)carbamoyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylate?
methyl 2-[methyl-[(3-methylphenyl)carbamoyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylate has a molecular weight of 372.40 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl-[(3-methylphenyl)carbamoyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylate is sourced from PubChem (CID 164521210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).