2-[(2-chlorophenyl)methylsulfanyl]-5-cyclopropyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C19H17ClN2OS2 — CID 2085026

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-5-cyclopropyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCc2ccccc2Cl)nc2scc(C3CC3)c2c1=O
InChIInChI=1S/C19H17ClN2OS2/c1-2-9-22-18(23)16-14(12-7-8-12)11-24-17(16)21-19(22)25-10-13-5-3-4-6-15(13)20/h2-6,11-12H,1,7-10H2
InChIKeyZVRVJVDMYJAYNG-UHFFFAOYSA-N
MW388.95 g/mol
LogP5.47
Rot. Bonds6

About 2-[(2-chlorophenyl)methylsulfanyl]-5-cyclopropyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

2-[(2-chlorophenyl)methylsulfanyl]-5-cyclopropyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 2085026) has the molecular formula C19H17ClN2OS2 and a molecular weight of 388.95 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-5-cyclopropyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-5-cyclopropyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
PubChem CID2085026
Molecular FormulaC19H17ClN2OS2
Molecular Weight388.95 g/mol
Exact Mass388.05
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-5-cyclopropyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCc2ccccc2Cl)nc2scc(C3CC3)c2c1=O
InChIInChI=1S/C19H17ClN2OS2/c1-2-9-22-18(23)16-14(12-7-8-12)11-24-17(16)21-19(22)25-10-13-5-3-4-6-15(13)20/h2-6,11-12H,1,7-10H2
InChIKeyZVRVJVDMYJAYNG-UHFFFAOYSA-N
XLogP5.47
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.95
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-cyclopropyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 2571740
N-benzyl-2-(5-cyclopropyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylpropanamide
CID 17466713
2-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 25468712
(2R)-2-(5-cyclopropyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 2572405
5-phenyl-3-prop-2-enyl-2-(pyridin-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 41479953
2-[(4-tert-butylphenyl)methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 40914169
5-(4-chlorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 3349683
10-(naphthalen-1-ylmethylsulfanyl)-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 4017977
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 40914153
2-[5-(2-chlorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 1314320
3-[(2-chlorophenyl)methylsulfanyl]-5-(cyclohexylmethyl)-4-prop-2-enyl-1,2,4-triazole
CID 17383533
5-phenyl-3-prop-2-enyl-2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 24592130

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-5-cyclopropyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-5-cyclopropyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 2085026) is 2-[(2-chlorophenyl)methylsulfanyl]-5-cyclopropyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-5-cyclopropyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-5-cyclopropyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCc2ccccc2Cl)nc2scc(C3CC3)c2c1=O.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-5-cyclopropyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is ZVRVJVDMYJAYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2OS2/c1-2-9-22-18(23)16-14(12-7-8-12)11-24-17(16)21-19(22)25-10-13-5-3-4-6-15(13)20/h2-6,11-12H,1,7-10H2.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-5-cyclopropyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
2-[(2-chlorophenyl)methylsulfanyl]-5-cyclopropyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 388.95 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-5-cyclopropyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2085026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).