3-[2-(4-chlorophenyl)ethyl]-2-[(3-nitrophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one

C21H16ClN3O3S2 — CID 4139205

IUPAC3-[2-(4-chlorophenyl)ethyl]-2-[(3-nitrophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2nc(SCc2cccc([N+](=O)[O-])c2)n1CCc1ccc(Cl)cc1
InChIInChI=1S/C21H16ClN3O3S2/c22-16-6-4-14(5-7-16)8-10-24-20(26)19-18(9-11-29-19)23-21(24)30-13-15-2-1-3-17(12-15)25(27)28/h1-7,9,11-12H,8,10,13H2
InChIKeySNEWVBHVPLNZNX-UHFFFAOYSA-N
MW457.96 g/mol
LogP5.55
Rot. Bonds7

About 3-[2-(4-chlorophenyl)ethyl]-2-[(3-nitrophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one

3-[2-(4-chlorophenyl)ethyl]-2-[(3-nitrophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 4139205) has the molecular formula C21H16ClN3O3S2 and a molecular weight of 457.96 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)ethyl]-2-[(3-nitrophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)ethyl]-2-[(3-nitrophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID4139205
Molecular FormulaC21H16ClN3O3S2
Molecular Weight457.96 g/mol
Exact Mass457.03
IUPAC Name3-[2-(4-chlorophenyl)ethyl]-2-[(3-nitrophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2nc(SCc2cccc([N+](=O)[O-])c2)n1CCc1ccc(Cl)cc1
InChIInChI=1S/C21H16ClN3O3S2/c22-16-6-4-14(5-7-16)8-10-24-20(26)19-18(9-11-29-19)23-21(24)30-13-15-2-1-3-17(12-15)25(27)28/h1-7,9,11-12H,8,10,13H2
InChIKeySNEWVBHVPLNZNX-UHFFFAOYSA-N
XLogP5.55
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.96
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[2-(4-chlorophenyl)ethyl]-2-[(3-nitrophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[2-(4-chlorophenyl)ethyl]thieno[3,2-d]pyrimidin-4-one
CID 4112310
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-[2-(4-chlorophenyl)ethyl]thieno[3,2-d]pyrimidin-4-one
CID 53366555
N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]butanamide
CID 5020051
2-[(3-chlorophenyl)methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one
CID 53331661
3-(4-chlorophenyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 5003754
6-chloro-2-[(3-nitrophenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 2487874
3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 53366503
2-[3-[2-(4-chlorophenyl)ethyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 5079476
N-benzyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxamide
CID 23823008
2-[(3-nitrophenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one
CID 3432805
3-[(3-nitrophenyl)methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
CID 41486956
3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-nitrophenyl)methylsulfanyl]pyrido[2,3-d]pyrimidin-4-one
CID 46259888

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)ethyl]-2-[(3-nitrophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(4-chlorophenyl)ethyl]-2-[(3-nitrophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (CID 4139205) is 3-[2-(4-chlorophenyl)ethyl]-2-[(3-nitrophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(4-chlorophenyl)ethyl]-2-[(3-nitrophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(4-chlorophenyl)ethyl]-2-[(3-nitrophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is O=c1c2sccc2nc(SCc2cccc([N+](=O)[O-])c2)n1CCc1ccc(Cl)cc1.
What is the InChIKey of 3-[2-(4-chlorophenyl)ethyl]-2-[(3-nitrophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is SNEWVBHVPLNZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O3S2/c22-16-6-4-14(5-7-16)8-10-24-20(26)19-18(9-11-29-19)23-21(24)30-13-15-2-1-3-17(12-15)25(27)28/h1-7,9,11-12H,8,10,13H2.
What are the key properties of 3-[2-(4-chlorophenyl)ethyl]-2-[(3-nitrophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
3-[2-(4-chlorophenyl)ethyl]-2-[(3-nitrophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 457.96 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)ethyl]-2-[(3-nitrophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 4139205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).