3-amino-2-[(3,4-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid

C15H11Cl2N3O3S — CID 68663858

IUPAC3-amino-2-[(3,4-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc(Cc3ccc(Cl)c(Cl)c3)n(N)c(=O)c12
InChIInChI=1S/C15H11Cl2N3O3S/c1-6-11-13(24-12(6)15(22)23)19-10(20(18)14(11)21)5-7-2-3-8(16)9(17)4-7/h2-4H,5,18H2,1H3,(H,22,23)
InChIKeyNXCUFDRVFRIQEY-UHFFFAOYSA-N
MW384.24 g/mol
LogP3.08
Rot. Bonds3

About 3-amino-2-[(3,4-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid

3-amino-2-[(3,4-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 68663858) has the molecular formula C15H11Cl2N3O3S and a molecular weight of 384.24 g/mol. Its IUPAC name is 3-amino-2-[(3,4-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name3-amino-2-[(3,4-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID68663858
Molecular FormulaC15H11Cl2N3O3S
Molecular Weight384.24 g/mol
Exact Mass382.99
IUPAC Name3-amino-2-[(3,4-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc(Cc3ccc(Cl)c(Cl)c3)n(N)c(=O)c12
InChIInChI=1S/C15H11Cl2N3O3S/c1-6-11-13(24-12(6)15(22)23)19-10(20(18)14(11)21)5-7-2-3-8(16)9(17)4-7/h2-4H,5,18H2,1H3,(H,22,23)
InChIKeyNXCUFDRVFRIQEY-UHFFFAOYSA-N
XLogP3.08
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.24
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(3,4-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 3-amino-2-[(3,4-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid (CID 68663858) is 3-amino-2-[(3,4-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 3-amino-2-[(3,4-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 3-amino-2-[(3,4-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2nc(Cc3ccc(Cl)c(Cl)c3)n(N)c(=O)c12.
What is the InChIKey of 3-amino-2-[(3,4-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is NXCUFDRVFRIQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3O3S/c1-6-11-13(24-12(6)15(22)23)19-10(20(18)14(11)21)5-7-2-3-8(16)9(17)4-7/h2-4H,5,18H2,1H3,(H,22,23).
What are the key properties of 3-amino-2-[(3,4-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
3-amino-2-[(3,4-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 384.24 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(3,4-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 68663858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).