5-methyl-2-[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-2-oxoethyl]sulfanyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

C20H17N5O7S3 — CID 2064357

IUPAC5-methyl-2-[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-2-oxoethyl]sulfanyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4sc(C(=O)O)c(C)c4c(=O)[nH]3)cc2)no1
InChIInChI=1S/C20H17N5O7S3/c1-9-7-13(24-32-9)25-35(30,31)12-5-3-11(4-6-12)21-14(26)8-33-20-22-17(27)15-10(2)16(19(28)29)34-18(15)23-20/h3-7H,8H2,1-2H3,(H,21,26)(H,24,25)(H,28,29)(H,22,23,27)
InChIKeyPXXJMXXNBARWQZ-UHFFFAOYSA-N
MW535.59 g/mol
LogP2.82
Rot. Bonds8

About 5-methyl-2-[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-2-oxoethyl]sulfanyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

5-methyl-2-[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-2-oxoethyl]sulfanyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 2064357) has the molecular formula C20H17N5O7S3 and a molecular weight of 535.59 g/mol. Its IUPAC name is 5-methyl-2-[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-2-oxoethyl]sulfanyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-2-oxoethyl]sulfanyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID2064357
Molecular FormulaC20H17N5O7S3
Molecular Weight535.59 g/mol
Exact Mass535.03
IUPAC Name5-methyl-2-[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-2-oxoethyl]sulfanyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4sc(C(=O)O)c(C)c4c(=O)[nH]3)cc2)no1
InChIInChI=1S/C20H17N5O7S3/c1-9-7-13(24-32-9)25-35(30,31)12-5-3-11(4-6-12)21-14(26)8-33-20-22-17(27)15-10(2)16(19(28)29)34-18(15)23-20/h3-7H,8H2,1-2H3,(H,21,26)(H,24,25)(H,28,29)(H,22,23,27)
InChIKeyPXXJMXXNBARWQZ-UHFFFAOYSA-N
XLogP2.82
TPSA184.35 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.59
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-2-oxoethyl]sulfanyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 5-methyl-2-[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-2-oxoethyl]sulfanyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 2064357) is 5-methyl-2-[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-2-oxoethyl]sulfanyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 5-methyl-2-[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-2-oxoethyl]sulfanyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 5-methyl-2-[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-2-oxoethyl]sulfanyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4sc(C(=O)O)c(C)c4c(=O)[nH]3)cc2)no1.
What is the InChIKey of 5-methyl-2-[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-2-oxoethyl]sulfanyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is PXXJMXXNBARWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O7S3/c1-9-7-13(24-32-9)25-35(30,31)12-5-3-11(4-6-12)21-14(26)8-33-20-22-17(27)15-10(2)16(19(28)29)34-18(15)23-20/h3-7H,8H2,1-2H3,(H,21,26)(H,24,25)(H,28,29)(H,22,23,27).
What are the key properties of 5-methyl-2-[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-2-oxoethyl]sulfanyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
5-methyl-2-[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-2-oxoethyl]sulfanyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 535.59 g/mol, XLogP of 2.82, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-2-oxoethyl]sulfanyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 2064357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).