2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide

C26H25N3O2S2 — CID 2876582

IUPAC2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)c1ccccc1
InChIInChI=1S/C26H25N3O2S2/c1-17(18-10-4-2-5-11-18)27-22(30)16-32-26-28-24-23(20-14-8-9-15-21(20)33-24)25(31)29(26)19-12-6-3-7-13-19/h2-7,10-13,17H,8-9,14-16H2,1H3,(H,27,30)
InChIKeyJOAMENFECQFZIX-UHFFFAOYSA-N
MW475.64 g/mol
LogP5.30
Rot. Bonds6

About 2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide

2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide (PubChem CID 2876582) has the molecular formula C26H25N3O2S2 and a molecular weight of 475.64 g/mol. Its IUPAC name is 2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide
PubChem CID2876582
Molecular FormulaC26H25N3O2S2
Molecular Weight475.64 g/mol
Exact Mass475.14
IUPAC Name2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)c1ccccc1
InChIInChI=1S/C26H25N3O2S2/c1-17(18-10-4-2-5-11-18)27-22(30)16-32-26-28-24-23(20-14-8-9-15-21(20)33-24)25(31)29(26)19-12-6-3-7-13-19/h2-7,10-13,17H,8-9,14-16H2,1H3,(H,27,30)
InChIKeyJOAMENFECQFZIX-UHFFFAOYSA-N
XLogP5.30
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.64
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide (CID 2876582) is 2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide is CC(NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)c1ccccc1.
What is the InChIKey of 2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide?
The InChIKey is JOAMENFECQFZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2S2/c1-17(18-10-4-2-5-11-18)27-22(30)16-32-26-28-24-23(20-14-8-9-15-21(20)33-24)25(31)29(26)19-12-6-3-7-13-19/h2-7,10-13,17H,8-9,14-16H2,1H3,(H,27,30).
What are the key properties of 2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide?
2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide has a molecular weight of 475.64 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 2876582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).