2-[2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]phenyl]acetic acid

C16H13N3O4S — CID 118797288

IUPAC2-[2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]phenyl]acetic acid
SMILESCc1c(C(=O)Nc2ccccc2CC(=O)O)sc2nc[nH]c(=O)c12
InChIInChI=1S/C16H13N3O4S/c1-8-12-14(22)17-7-18-16(12)24-13(8)15(23)19-10-5-3-2-4-9(10)6-11(20)21/h2-5,7H,6H2,1H3,(H,19,23)(H,20,21)(H,17,18,22)
InChIKeyFLKHRDPJVSXBIP-UHFFFAOYSA-N
MW343.36 g/mol
LogP2.17
Rot. Bonds4

About 2-[2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]phenyl]acetic acid

2-[2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]phenyl]acetic acid (PubChem CID 118797288) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is 2-[2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]phenyl]acetic acid
PubChem CID118797288
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name2-[2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]phenyl]acetic acid
SMILESCc1c(C(=O)Nc2ccccc2CC(=O)O)sc2nc[nH]c(=O)c12
InChIInChI=1S/C16H13N3O4S/c1-8-12-14(22)17-7-18-16(12)24-13(8)15(23)19-10-5-3-2-4-9(10)6-11(20)21/h2-5,7H,6H2,1H3,(H,19,23)(H,20,21)(H,17,18,22)
InChIKeyFLKHRDPJVSXBIP-UHFFFAOYSA-N
XLogP2.17
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]phenyl]acetic acid?
The IUPAC name of 2-[2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]phenyl]acetic acid (CID 118797288) is 2-[2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]phenyl]acetic acid is Cc1c(C(=O)Nc2ccccc2CC(=O)O)sc2nc[nH]c(=O)c12.
What is the InChIKey of 2-[2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]phenyl]acetic acid?
The InChIKey is FLKHRDPJVSXBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S/c1-8-12-14(22)17-7-18-16(12)24-13(8)15(23)19-10-5-3-2-4-9(10)6-11(20)21/h2-5,7H,6H2,1H3,(H,19,23)(H,20,21)(H,17,18,22).
What are the key properties of 2-[2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]phenyl]acetic acid?
2-[2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]phenyl]acetic acid has a molecular weight of 343.36 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]phenyl]acetic acid is sourced from PubChem (CID 118797288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).