2-[(4-oxo-3-prop-2-enyl-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-phenylphenyl)acetamide

C27H27N3O2S2 — CID 4570976

IUPAC2-[(4-oxo-3-prop-2-enyl-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-phenylphenyl)acetamide
SMILESC=CCN1C(=O)c2c(sc3c2CCCC3)NC1SCC(=O)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H27N3O2S2/c1-2-16-30-26(32)24-21-10-6-7-11-22(21)34-25(24)29-27(30)33-17-23(31)28-20-14-12-19(13-15-20)18-8-4-3-5-9-18/h2-5,8-9,12-15,27,29H,1,6-7,10-11,16-17H2,(H,28,31)
InChIKeySJHKGDMTYSGIPL-UHFFFAOYSA-N
MW489.67 g/mol
LogP6.00
Rot. Bonds7

About 2-[(4-oxo-3-prop-2-enyl-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-phenylphenyl)acetamide

2-[(4-oxo-3-prop-2-enyl-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-phenylphenyl)acetamide (PubChem CID 4570976) has the molecular formula C27H27N3O2S2 and a molecular weight of 489.67 g/mol. Its IUPAC name is 2-[(4-oxo-3-prop-2-enyl-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-phenylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-oxo-3-prop-2-enyl-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-phenylphenyl)acetamide
PubChem CID4570976
Molecular FormulaC27H27N3O2S2
Molecular Weight489.67 g/mol
Exact Mass489.15
IUPAC Name2-[(4-oxo-3-prop-2-enyl-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-phenylphenyl)acetamide
SMILESC=CCN1C(=O)c2c(sc3c2CCCC3)NC1SCC(=O)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H27N3O2S2/c1-2-16-30-26(32)24-21-10-6-7-11-22(21)34-25(24)29-27(30)33-17-23(31)28-20-14-12-19(13-15-20)18-8-4-3-5-9-18/h2-5,8-9,12-15,27,29H,1,6-7,10-11,16-17H2,(H,28,31)
InChIKeySJHKGDMTYSGIPL-UHFFFAOYSA-N
XLogP6.00
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.67
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(4-oxo-3-prop-2-enyl-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-phenylphenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-3-prop-2-enyl-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-phenylphenyl)acetamide?
The IUPAC name of 2-[(4-oxo-3-prop-2-enyl-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-phenylphenyl)acetamide (CID 4570976) is 2-[(4-oxo-3-prop-2-enyl-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-phenylphenyl)acetamide.
What is the SMILES notation for 2-[(4-oxo-3-prop-2-enyl-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-phenylphenyl)acetamide?
The canonical SMILES for 2-[(4-oxo-3-prop-2-enyl-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-phenylphenyl)acetamide is C=CCN1C(=O)c2c(sc3c2CCCC3)NC1SCC(=O)Nc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[(4-oxo-3-prop-2-enyl-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-phenylphenyl)acetamide?
The InChIKey is SJHKGDMTYSGIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S2/c1-2-16-30-26(32)24-21-10-6-7-11-22(21)34-25(24)29-27(30)33-17-23(31)28-20-14-12-19(13-15-20)18-8-4-3-5-9-18/h2-5,8-9,12-15,27,29H,1,6-7,10-11,16-17H2,(H,28,31).
What are the key properties of 2-[(4-oxo-3-prop-2-enyl-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-phenylphenyl)acetamide?
2-[(4-oxo-3-prop-2-enyl-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-phenylphenyl)acetamide has a molecular weight of 489.67 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-3-prop-2-enyl-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-phenylphenyl)acetamide is sourced from PubChem (CID 4570976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).