3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-methylphenyl)sulfonylpropanamide

C18H19N3O4S2 — CID 55824098

IUPAC3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-methylphenyl)sulfonylpropanamide
SMILESCc1ccc(S(=O)(=O)NC(=O)CCn2cnc3sc(C)c(C)c3c2=O)cc1
InChIInChI=1S/C18H19N3O4S2/c1-11-4-6-14(7-5-11)27(24,25)20-15(22)8-9-21-10-19-17-16(18(21)23)12(2)13(3)26-17/h4-7,10H,8-9H2,1-3H3,(H,20,22)
InChIKeyJEGHCKOOGGASFZ-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.28
Rot. Bonds5

About 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-methylphenyl)sulfonylpropanamide

3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-methylphenyl)sulfonylpropanamide (PubChem CID 55824098) has the molecular formula C18H19N3O4S2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-methylphenyl)sulfonylpropanamide.

Molecular Properties

Compound Name3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-methylphenyl)sulfonylpropanamide
PubChem CID55824098
Molecular FormulaC18H19N3O4S2
Molecular Weight405.50 g/mol
Exact Mass405.08
IUPAC Name3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-methylphenyl)sulfonylpropanamide
SMILESCc1ccc(S(=O)(=O)NC(=O)CCn2cnc3sc(C)c(C)c3c2=O)cc1
InChIInChI=1S/C18H19N3O4S2/c1-11-4-6-14(7-5-11)27(24,25)20-15(22)8-9-21-10-19-17-16(18(21)23)12(2)13(3)26-17/h4-7,10H,8-9H2,1-3H3,(H,20,22)
InChIKeyJEGHCKOOGGASFZ-UHFFFAOYSA-N
XLogP2.28
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-methylphenyl)sulfonylpropanamide?
The IUPAC name of 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-methylphenyl)sulfonylpropanamide (CID 55824098) is 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-methylphenyl)sulfonylpropanamide.
What is the SMILES notation for 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-methylphenyl)sulfonylpropanamide?
The canonical SMILES for 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-methylphenyl)sulfonylpropanamide is Cc1ccc(S(=O)(=O)NC(=O)CCn2cnc3sc(C)c(C)c3c2=O)cc1.
What is the InChIKey of 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-methylphenyl)sulfonylpropanamide?
The InChIKey is JEGHCKOOGGASFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S2/c1-11-4-6-14(7-5-11)27(24,25)20-15(22)8-9-21-10-19-17-16(18(21)23)12(2)13(3)26-17/h4-7,10H,8-9H2,1-3H3,(H,20,22).
What are the key properties of 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-methylphenyl)sulfonylpropanamide?
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-methylphenyl)sulfonylpropanamide has a molecular weight of 405.50 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-methylphenyl)sulfonylpropanamide is sourced from PubChem (CID 55824098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).