2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[4-(2-hydroxyethylsulfamoyl)phenyl]acetamide

C18H20N4O5S3 — CID 2130747

IUPAC2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[4-(2-hydroxyethylsulfamoyl)phenyl]acetamide
SMILESCc1sc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NCCO)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C18H20N4O5S3/c1-10-11(2)29-17-15(10)16(25)21-18(22-17)28-9-14(24)20-12-3-5-13(6-4-12)30(26,27)19-7-8-23/h3-6,19,23H,7-9H2,1-2H3,(H,20,24)(H,21,22,25)
InChIKeyQKPCXKUCEOCTCV-UHFFFAOYSA-N
MW468.58 g/mol
LogP1.60
Rot. Bonds8

About 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[4-(2-hydroxyethylsulfamoyl)phenyl]acetamide

2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[4-(2-hydroxyethylsulfamoyl)phenyl]acetamide (PubChem CID 2130747) has the molecular formula C18H20N4O5S3 and a molecular weight of 468.58 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[4-(2-hydroxyethylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[4-(2-hydroxyethylsulfamoyl)phenyl]acetamide
PubChem CID2130747
Molecular FormulaC18H20N4O5S3
Molecular Weight468.58 g/mol
Exact Mass468.06
IUPAC Name2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[4-(2-hydroxyethylsulfamoyl)phenyl]acetamide
SMILESCc1sc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NCCO)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C18H20N4O5S3/c1-10-11(2)29-17-15(10)16(25)21-18(22-17)28-9-14(24)20-12-3-5-13(6-4-12)30(26,27)19-7-8-23/h3-6,19,23H,7-9H2,1-2H3,(H,20,24)(H,21,22,25)
InChIKeyQKPCXKUCEOCTCV-UHFFFAOYSA-N
XLogP1.60
TPSA141.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[4-(2-hydroxyethylsulfamoyl)phenyl]acetamide?
The IUPAC name of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[4-(2-hydroxyethylsulfamoyl)phenyl]acetamide (CID 2130747) is 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[4-(2-hydroxyethylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[4-(2-hydroxyethylsulfamoyl)phenyl]acetamide?
The canonical SMILES for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[4-(2-hydroxyethylsulfamoyl)phenyl]acetamide is Cc1sc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NCCO)cc3)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[4-(2-hydroxyethylsulfamoyl)phenyl]acetamide?
The InChIKey is QKPCXKUCEOCTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5S3/c1-10-11(2)29-17-15(10)16(25)21-18(22-17)28-9-14(24)20-12-3-5-13(6-4-12)30(26,27)19-7-8-23/h3-6,19,23H,7-9H2,1-2H3,(H,20,24)(H,21,22,25).
What are the key properties of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[4-(2-hydroxyethylsulfamoyl)phenyl]acetamide?
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[4-(2-hydroxyethylsulfamoyl)phenyl]acetamide has a molecular weight of 468.58 g/mol, XLogP of 1.60, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[4-(2-hydroxyethylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 2130747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).