2-[methyl-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid

C18H13F3N2O5S — CID 167579732

IUPAC2-[methyl-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
SMILESCc1cc(NC(=O)N(C)c2cc3oc(=O)c(C(=O)O)cc3s2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H13F3N2O5S/c1-8-3-9(18(19,20)21)5-10(4-8)22-17(27)23(2)14-7-12-13(29-14)6-11(15(24)25)16(26)28-12/h3-7H,1-2H3,(H,22,27)(H,24,25)
InChIKeyHACBHNONRAWRAZ-UHFFFAOYSA-N
MW426.37 g/mol
LogP4.55
Rot. Bonds3

About 2-[methyl-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid

2-[methyl-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid (PubChem CID 167579732) has the molecular formula C18H13F3N2O5S and a molecular weight of 426.37 g/mol. Its IUPAC name is 2-[methyl-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid.

Molecular Properties

Compound Name2-[methyl-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
PubChem CID167579732
Molecular FormulaC18H13F3N2O5S
Molecular Weight426.37 g/mol
Exact Mass426.05
IUPAC Name2-[methyl-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
SMILESCc1cc(NC(=O)N(C)c2cc3oc(=O)c(C(=O)O)cc3s2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H13F3N2O5S/c1-8-3-9(18(19,20)21)5-10(4-8)22-17(27)23(2)14-7-12-13(29-14)6-11(15(24)25)16(26)28-12/h3-7H,1-2H3,(H,22,27)(H,24,25)
InChIKeyHACBHNONRAWRAZ-UHFFFAOYSA-N
XLogP4.55
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.37
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[methyl-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[methyl-[4-(trifluoromethyl)phenyl]sulfinylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
CID 164590253
2-[(4-fluoro-3-methylbenzoyl)-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
CID 159658515
N-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-N,3-dimethylbenzamide
CID 167586068
4-methyl-N-[3-methyl-5-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide
CID 136535933
3-(dimethylcarbamoylamino)-5-methylbenzoic acid
CID 54042559
5-[[[3-acetamido-5-(trifluoromethyl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 120523050
2-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]-N'-[3-methyl-5-(trifluoromethyl)phenyl]propanediamide
CID 170288135
2-chloro-N-[3-methyl-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-4-carboxamide
CID 154840238
1,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-sulfanylurea
CID 90939077
3-[3,5-bis(trifluoromethyl)phenyl]-1,1-dipropylurea
CID 127585442
N-[3-methyl-5-(trifluoromethyl)phenyl]formamide
CID 58761830
6-chloro-N-(3,5-dimethylphenyl)-2-oxochromene-3-carboxamide
CID 100795001

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid?
The IUPAC name of 2-[methyl-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid (CID 167579732) is 2-[methyl-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid.
What is the SMILES notation for 2-[methyl-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid?
The canonical SMILES for 2-[methyl-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid is Cc1cc(NC(=O)N(C)c2cc3oc(=O)c(C(=O)O)cc3s2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[methyl-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid?
The InChIKey is HACBHNONRAWRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O5S/c1-8-3-9(18(19,20)21)5-10(4-8)22-17(27)23(2)14-7-12-13(29-14)6-11(15(24)25)16(26)28-12/h3-7H,1-2H3,(H,22,27)(H,24,25).
What are the key properties of 2-[methyl-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid?
2-[methyl-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid has a molecular weight of 426.37 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid is sourced from PubChem (CID 167579732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).