2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2,4-dimethylphenyl)carbamoyl]propanamide

C23H28N4O3S2 — CID 55533561

IUPAC2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2,4-dimethylphenyl)carbamoyl]propanamide
SMILESCc1ccc(NC(=O)NC(=O)C(C)Sc2nc3sc(C)c(C)c3c(=O)n2C(C)C)c(C)c1
InChIInChI=1S/C23H28N4O3S2/c1-11(2)27-21(29)18-14(5)15(6)31-20(18)26-23(27)32-16(7)19(28)25-22(30)24-17-9-8-12(3)10-13(17)4/h8-11,16H,1-7H3,(H2,24,25,28,30)
InChIKeyOWRXWJIJQROCCF-UHFFFAOYSA-N
MW472.64 g/mol
LogP5.10
Rot. Bonds5

About 2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2,4-dimethylphenyl)carbamoyl]propanamide

2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2,4-dimethylphenyl)carbamoyl]propanamide (PubChem CID 55533561) has the molecular formula C23H28N4O3S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is 2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2,4-dimethylphenyl)carbamoyl]propanamide.

Molecular Properties

Compound Name2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2,4-dimethylphenyl)carbamoyl]propanamide
PubChem CID55533561
Molecular FormulaC23H28N4O3S2
Molecular Weight472.64 g/mol
Exact Mass472.16
IUPAC Name2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2,4-dimethylphenyl)carbamoyl]propanamide
SMILESCc1ccc(NC(=O)NC(=O)C(C)Sc2nc3sc(C)c(C)c3c(=O)n2C(C)C)c(C)c1
InChIInChI=1S/C23H28N4O3S2/c1-11(2)27-21(29)18-14(5)15(6)31-20(18)26-23(27)32-16(7)19(28)25-22(30)24-17-9-8-12(3)10-13(17)4/h8-11,16H,1-7H3,(H2,24,25,28,30)
InChIKeyOWRXWJIJQROCCF-UHFFFAOYSA-N
XLogP5.10
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.64
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2,4-dimethylphenyl)carbamoyl]propanamide
CID 46583741
(2S)-2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methoxyethyl)propanamide
CID 8726713
2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
CID 4849321
N-[(2,4-dimethylphenyl)carbamoyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
CID 43046729
N-[(2,4-dimethylphenyl)carbamoyl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7362604
(2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(2,4-dimethylphenyl)carbamoyl]propanamide
CID 25332600
(2R)-N-(ethylcarbamoyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 2491910
N-[(2,4-dimethylphenyl)carbamoyl]-2-imidazo[1,5-a]pyridin-3-ylsulfanylpropanamide
CID 46529920
N-[(2,4-dimethylphenyl)carbamoyl]-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropanamide
CID 24651805
N-(2,4-dimethylphenyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 3173200
N-[(2,4-dimethylphenyl)carbamoyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 134038781
2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2-methylphenyl)methyl]acetamide
CID 8807484

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2,4-dimethylphenyl)carbamoyl]propanamide?
The IUPAC name of 2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2,4-dimethylphenyl)carbamoyl]propanamide (CID 55533561) is 2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2,4-dimethylphenyl)carbamoyl]propanamide.
What is the SMILES notation for 2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2,4-dimethylphenyl)carbamoyl]propanamide?
The canonical SMILES for 2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2,4-dimethylphenyl)carbamoyl]propanamide is Cc1ccc(NC(=O)NC(=O)C(C)Sc2nc3sc(C)c(C)c3c(=O)n2C(C)C)c(C)c1.
What is the InChIKey of 2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2,4-dimethylphenyl)carbamoyl]propanamide?
The InChIKey is OWRXWJIJQROCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S2/c1-11(2)27-21(29)18-14(5)15(6)31-20(18)26-23(27)32-16(7)19(28)25-22(30)24-17-9-8-12(3)10-13(17)4/h8-11,16H,1-7H3,(H2,24,25,28,30).
What are the key properties of 2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2,4-dimethylphenyl)carbamoyl]propanamide?
2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2,4-dimethylphenyl)carbamoyl]propanamide has a molecular weight of 472.64 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2,4-dimethylphenyl)carbamoyl]propanamide is sourced from PubChem (CID 55533561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).