2-[methyl-[(4-methylphenyl)methyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid

C17H15NO4S — CID 158903943

IUPAC2-[methyl-[(4-methylphenyl)methyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
SMILESCc1ccc(CN(C)c2cc3oc(=O)c(C(=O)O)cc3s2)cc1
InChIInChI=1S/C17H15NO4S/c1-10-3-5-11(6-4-10)9-18(2)15-8-13-14(23-15)7-12(16(19)20)17(21)22-13/h3-8H,9H2,1-2H3,(H,19,20)
InChIKeyJFULPAIMWLWJTF-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.50
Rot. Bonds4

About 2-[methyl-[(4-methylphenyl)methyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid

2-[methyl-[(4-methylphenyl)methyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid (PubChem CID 158903943) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-[methyl-[(4-methylphenyl)methyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid.

Molecular Properties

Compound Name2-[methyl-[(4-methylphenyl)methyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
PubChem CID158903943
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC Name2-[methyl-[(4-methylphenyl)methyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
SMILESCc1ccc(CN(C)c2cc3oc(=O)c(C(=O)O)cc3s2)cc1
InChIInChI=1S/C17H15NO4S/c1-10-3-5-11(6-4-10)9-18(2)15-8-13-14(23-15)7-12(16(19)20)17(21)22-13/h3-8H,9H2,1-2H3,(H,19,20)
InChIKeyJFULPAIMWLWJTF-UHFFFAOYSA-N
XLogP3.50
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-fluorophenyl)methyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
CID 139537256
1-(bromomethyl)-4-methylbenzene;methyl 2-(methylamino)-5-oxothieno[3,2-b]pyran-6-carboxylate;methyl 2-[methyl-[(4-methylphenyl)methyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylate
CID 162020961
2-[methyl(oxetan-3-ylmethyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
CID 139550037
2-[[3-(4-fluorophenyl)phenyl]methyl-methylamino]-6-(1-hydroxyethenyl)thieno[3,2-b]pyran-5-one
CID 167535637
methyl 2-[(3-fluorophenyl)methyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylate
CID 139550013
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,4-dimethylbenzenesulfonamide
CID 167570192
2-[(3,5-difluorophenyl)sulfonyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
CID 139550313
2-[methyl-[4-(trifluoromethyl)phenyl]sulfinylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
CID 164590253
2-[methyl-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
CID 167579732
2-[(4-fluoro-3-methoxybenzoyl)-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
CID 139537216
N-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-N,3-dimethylbenzamide
CID 167586068

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(4-methylphenyl)methyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid?
The IUPAC name of 2-[methyl-[(4-methylphenyl)methyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid (CID 158903943) is 2-[methyl-[(4-methylphenyl)methyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid.
What is the SMILES notation for 2-[methyl-[(4-methylphenyl)methyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid?
The canonical SMILES for 2-[methyl-[(4-methylphenyl)methyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid is Cc1ccc(CN(C)c2cc3oc(=O)c(C(=O)O)cc3s2)cc1.
What is the InChIKey of 2-[methyl-[(4-methylphenyl)methyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid?
The InChIKey is JFULPAIMWLWJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S/c1-10-3-5-11(6-4-10)9-18(2)15-8-13-14(23-15)7-12(16(19)20)17(21)22-13/h3-8H,9H2,1-2H3,(H,19,20).
What are the key properties of 2-[methyl-[(4-methylphenyl)methyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid?
2-[methyl-[(4-methylphenyl)methyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid has a molecular weight of 329.38 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(4-methylphenyl)methyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid is sourced from PubChem (CID 158903943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).