2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3,5-dimethoxyphenyl)acetamide

C25H23N3O4S2 — CID 16541941

IUPAC2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3,5-dimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CSc2nc3scc(C4CC4)c3c(=O)n2-c2ccccc2)cc(OC)c1
InChIInChI=1S/C25H23N3O4S2/c1-31-18-10-16(11-19(12-18)32-2)26-21(29)14-34-25-27-23-22(20(13-33-23)15-8-9-15)24(30)28(25)17-6-4-3-5-7-17/h3-7,10-13,15H,8-9,14H2,1-2H3,(H,26,29)
InChIKeyVPNVQAGRBPTEGR-UHFFFAOYSA-N
MW493.61 g/mol
LogP5.07
Rot. Bonds8

About 2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3,5-dimethoxyphenyl)acetamide

2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3,5-dimethoxyphenyl)acetamide (PubChem CID 16541941) has the molecular formula C25H23N3O4S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is 2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3,5-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3,5-dimethoxyphenyl)acetamide
PubChem CID16541941
Molecular FormulaC25H23N3O4S2
Molecular Weight493.61 g/mol
Exact Mass493.11
IUPAC Name2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3,5-dimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CSc2nc3scc(C4CC4)c3c(=O)n2-c2ccccc2)cc(OC)c1
InChIInChI=1S/C25H23N3O4S2/c1-31-18-10-16(11-19(12-18)32-2)26-21(29)14-34-25-27-23-22(20(13-33-23)15-8-9-15)24(30)28(25)17-6-4-3-5-7-17/h3-7,10-13,15H,8-9,14H2,1-2H3,(H,26,29)
InChIKeyVPNVQAGRBPTEGR-UHFFFAOYSA-N
XLogP5.07
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3,5-dimethoxyphenyl)acetamide?
The IUPAC name of 2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3,5-dimethoxyphenyl)acetamide (CID 16541941) is 2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3,5-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3,5-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3,5-dimethoxyphenyl)acetamide is COc1cc(NC(=O)CSc2nc3scc(C4CC4)c3c(=O)n2-c2ccccc2)cc(OC)c1.
What is the InChIKey of 2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3,5-dimethoxyphenyl)acetamide?
The InChIKey is VPNVQAGRBPTEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S2/c1-31-18-10-16(11-19(12-18)32-2)26-21(29)14-34-25-27-23-22(20(13-33-23)15-8-9-15)24(30)28(25)17-6-4-3-5-7-17/h3-7,10-13,15H,8-9,14H2,1-2H3,(H,26,29).
What are the key properties of 2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3,5-dimethoxyphenyl)acetamide?
2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3,5-dimethoxyphenyl)acetamide has a molecular weight of 493.61 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 16541941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).