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

C20H20N4O8S3 — CID 2148131

IUPAC2-[2-[4-(3-carboxypropylsulfamoyl)anilino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NCCCC(=O)O)cc3)[nH]c(=O)c12
InChIInChI=1S/C20H20N4O8S3/c1-10-15-17(28)23-20(24-18(15)34-16(10)19(29)30)33-9-13(25)22-11-4-6-12(7-5-11)35(31,32)21-8-2-3-14(26)27/h4-7,21H,2-3,8-9H2,1H3,(H,22,25)(H,26,27)(H,29,30)(H,23,24,28)
InChIKeyYFEZAYSQXMJADK-UHFFFAOYSA-N
MW540.60 g/mol
LogP1.87
Rot. Bonds11

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

2-[2-[4-(3-carboxypropylsulfamoyl)anilino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 2148131) has the molecular formula C20H20N4O8S3 and a molecular weight of 540.60 g/mol. Its IUPAC name is 2-[2-[4-(3-carboxypropylsulfamoyl)anilino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-[2-[4-(3-carboxypropylsulfamoyl)anilino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID2148131
Molecular FormulaC20H20N4O8S3
Molecular Weight540.60 g/mol
Exact Mass540.04
IUPAC Name2-[2-[4-(3-carboxypropylsulfamoyl)anilino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NCCCC(=O)O)cc3)[nH]c(=O)c12
InChIInChI=1S/C20H20N4O8S3/c1-10-15-17(28)23-20(24-18(15)34-16(10)19(29)30)33-9-13(25)22-11-4-6-12(7-5-11)35(31,32)21-8-2-3-14(26)27/h4-7,21H,2-3,8-9H2,1H3,(H,22,25)(H,26,27)(H,29,30)(H,23,24,28)
InChIKeyYFEZAYSQXMJADK-UHFFFAOYSA-N
XLogP1.87
TPSA195.62 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.60
LogP ≤ 51.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-carboxypropylsulfamoyl)anilino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-[2-[4-(3-carboxypropylsulfamoyl)anilino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 2148131) is 2-[2-[4-(3-carboxypropylsulfamoyl)anilino]-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-(3-carboxypropylsulfamoyl)anilino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-[2-[4-(3-carboxypropylsulfamoyl)anilino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NCCCC(=O)O)cc3)[nH]c(=O)c12.
What is the InChIKey of 2-[2-[4-(3-carboxypropylsulfamoyl)anilino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is YFEZAYSQXMJADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O8S3/c1-10-15-17(28)23-20(24-18(15)34-16(10)19(29)30)33-9-13(25)22-11-4-6-12(7-5-11)35(31,32)21-8-2-3-14(26)27/h4-7,21H,2-3,8-9H2,1H3,(H,22,25)(H,26,27)(H,29,30)(H,23,24,28).
What are the key properties of 2-[2-[4-(3-carboxypropylsulfamoyl)anilino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
2-[2-[4-(3-carboxypropylsulfamoyl)anilino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 540.60 g/mol, XLogP of 1.87, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-carboxypropylsulfamoyl)anilino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 2148131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).