2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide

C20H19N5O5S3 — CID 2130238

IUPAC2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4sc(C)c(C)c4c(=O)[nH]3)cc2)no1
InChIInChI=1S/C20H19N5O5S3/c1-10-8-15(24-30-10)25-33(28,29)14-6-4-13(5-7-14)21-16(26)9-31-20-22-18(27)17-11(2)12(3)32-19(17)23-20/h4-8H,9H2,1-3H3,(H,21,26)(H,24,25)(H,22,23,27)
InChIKeyWKBFYEBRQDTVEB-UHFFFAOYSA-N
MW505.60 g/mol
LogP3.43
Rot. Bonds7

About 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide

2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide (PubChem CID 2130238) has the molecular formula C20H19N5O5S3 and a molecular weight of 505.60 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide
PubChem CID2130238
Molecular FormulaC20H19N5O5S3
Molecular Weight505.60 g/mol
Exact Mass505.05
IUPAC Name2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4sc(C)c(C)c4c(=O)[nH]3)cc2)no1
InChIInChI=1S/C20H19N5O5S3/c1-10-8-15(24-30-10)25-33(28,29)14-6-4-13(5-7-14)21-16(26)9-31-20-22-18(27)17-11(2)12(3)32-19(17)23-20/h4-8H,9H2,1-3H3,(H,21,26)(H,24,25)(H,22,23,27)
InChIKeyWKBFYEBRQDTVEB-UHFFFAOYSA-N
XLogP3.43
TPSA147.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide with MolForge

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Related Compounds

N-[2-({2-[(5-methylisoxazol-3-yl)amino]-2-oxoethyl}thio)-4-oxothieno[3,2-d]pyrimidin-3(4H)-yl]benzamide
CID 3240257
N-(4-{[(5-methyl-3-isoxazolyl)amino]sulfonyl}phenyl)-2-(2-thienyl)acetamide
CID 1246995
2-(((3,5-dimethylisoxazol-4-yl)methyl)thio)-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4(3H)-one
CID 1288984
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2589442
5-Methyl-2-({2-[(4-{[(5-methyl-3-isoxazolyl)amino]sulfonyl}phenyl)amino]-2-oxoethyl}thio)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 2064357
2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2491763
4-[2-({2-[(5-methylisoxazol-3-yl)amino]-2-oxoethyl}thio)-4-oxothieno[3,2-d]pyrimidin-3(4H)-yl]-N-(2-phenylethyl)butanamide
CID 16193460
N-(5-methyl-1,2-oxazol-3-yl)-2-(4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 17523493
N-(5-methyl-1,2-oxazol-3-yl)-2-[4-oxo-3-(4-sulfamoylphenyl)quinazolin-2-yl]sulfanylacetamide
CID 162676900
N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 1555094
N-(4-{[(5-methylisoxazol-3-yl)amino]sulfonyl}phenyl)thiophene-2-carboxamide
CID 1010380
N-(5-methyl-1,2-oxazol-3-yl)-2-({3-oxo-4-phenyl-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-5-yl}sulfanyl)acetamide
CID 1187961

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-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide?
The IUPAC name of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide (CID 2130238) is 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]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-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide?
The canonical SMILES for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide is Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4sc(C)c(C)c4c(=O)[nH]3)cc2)no1.
What is the InChIKey of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide?
The InChIKey is WKBFYEBRQDTVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O5S3/c1-10-8-15(24-30-10)25-33(28,29)14-6-4-13(5-7-14)21-16(26)9-31-20-22-18(27)17-11(2)12(3)32-19(17)23-20/h4-8H,9H2,1-3H3,(H,21,26)(H,24,25)(H,22,23,27).
What are the key properties of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide?
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide has a molecular weight of 505.60 g/mol, XLogP of 3.43, 7 rotatable bonds, 3 hydrogen bond donors, and 9 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-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 2130238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).