2-[2-[(4-ethoxycarbonylphenyl)methylamino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

C20H19N3O6S2 — CID 2141788

IUPAC2-[2-[(4-ethoxycarbonylphenyl)methylamino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCOC(=O)c1ccc(CNC(=O)CSc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)cc1
InChIInChI=1S/C20H19N3O6S2/c1-3-29-19(28)12-6-4-11(5-7-12)8-21-13(24)9-30-20-22-16(25)14-10(2)15(18(26)27)31-17(14)23-20/h4-7H,3,8-9H2,1-2H3,(H,21,24)(H,26,27)(H,22,23,25)
InChIKeyHHSGBEFVLFHAKG-UHFFFAOYSA-N
MW461.52 g/mol
LogP2.58
Rot. Bonds8

About 2-[2-[(4-ethoxycarbonylphenyl)methylamino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

2-[2-[(4-ethoxycarbonylphenyl)methylamino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 2141788) has the molecular formula C20H19N3O6S2 and a molecular weight of 461.52 g/mol. Its IUPAC name is 2-[2-[(4-ethoxycarbonylphenyl)methylamino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(4-ethoxycarbonylphenyl)methylamino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID2141788
Molecular FormulaC20H19N3O6S2
Molecular Weight461.52 g/mol
Exact Mass461.07
IUPAC Name2-[2-[(4-ethoxycarbonylphenyl)methylamino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCOC(=O)c1ccc(CNC(=O)CSc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)cc1
InChIInChI=1S/C20H19N3O6S2/c1-3-29-19(28)12-6-4-11(5-7-12)8-21-13(24)9-30-20-22-16(25)14-10(2)15(18(26)27)31-17(14)23-20/h4-7H,3,8-9H2,1-2H3,(H,21,24)(H,26,27)(H,22,23,25)
InChIKeyHHSGBEFVLFHAKG-UHFFFAOYSA-N
XLogP2.58
TPSA138.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-ethoxycarbonylphenyl)methylamino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-[2-[(4-ethoxycarbonylphenyl)methylamino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 2141788) is 2-[2-[(4-ethoxycarbonylphenyl)methylamino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-[2-[(4-ethoxycarbonylphenyl)methylamino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-[2-[(4-ethoxycarbonylphenyl)methylamino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is CCOC(=O)c1ccc(CNC(=O)CSc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)cc1.
What is the InChIKey of 2-[2-[(4-ethoxycarbonylphenyl)methylamino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is HHSGBEFVLFHAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6S2/c1-3-29-19(28)12-6-4-11(5-7-12)8-21-13(24)9-30-20-22-16(25)14-10(2)15(18(26)27)31-17(14)23-20/h4-7H,3,8-9H2,1-2H3,(H,21,24)(H,26,27)(H,22,23,25).
What are the key properties of 2-[2-[(4-ethoxycarbonylphenyl)methylamino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
2-[2-[(4-ethoxycarbonylphenyl)methylamino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 461.52 g/mol, XLogP of 2.58, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-ethoxycarbonylphenyl)methylamino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 2141788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).