2-[(3-chlorophenyl)methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one

C18H19ClN2OS2 — CID 53331661

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one
SMILESCCCCCn1c(SCc2cccc(Cl)c2)nc2ccsc2c1=O
InChIInChI=1S/C18H19ClN2OS2/c1-2-3-4-9-21-17(22)16-15(8-10-23-16)20-18(21)24-12-13-6-5-7-14(19)11-13/h5-8,10-11H,2-4,9,12H2,1H3
InChIKeyZXDSONKSPPTDEO-UHFFFAOYSA-N
MW378.95 g/mol
LogP5.59
Rot. Bonds7

About 2-[(3-chlorophenyl)methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one

2-[(3-chlorophenyl)methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one (PubChem CID 53331661) has the molecular formula C18H19ClN2OS2 and a molecular weight of 378.95 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one
PubChem CID53331661
Molecular FormulaC18H19ClN2OS2
Molecular Weight378.95 g/mol
Exact Mass378.06
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one
SMILESCCCCCn1c(SCc2cccc(Cl)c2)nc2ccsc2c1=O
InChIInChI=1S/C18H19ClN2OS2/c1-2-3-4-9-21-17(22)16-15(8-10-23-16)20-18(21)24-12-13-6-5-7-14(19)11-13/h5-8,10-11H,2-4,9,12H2,1H3
InChIKeyZXDSONKSPPTDEO-UHFFFAOYSA-N
XLogP5.59
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.95
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-fluorophenyl)methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one
CID 53331656
3-butyl-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 5044700
3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 53366503
3-[2-(4-chlorophenyl)ethyl]-2-[(3-nitrophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 4139205
2-(3-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide
CID 46922541
N-tert-butyl-2-(3-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 46922510
2-[(3-chlorophenyl)methylsulfanyl]-3-pentyl-7-(4-phenylpiperazine-1-carbonyl)quinazolin-4-one
CID 46503132
5-[2-[(2-chlorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid
CID 5068363
N-(5-chloro-2-methylphenyl)-2-(4-oxo-3-propylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 46921536
N-[(2S)-butan-2-yl]-2-(3-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 51392839
N,N-dimethyl-3-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]benzamide
CID 55988670
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[2-(4-chlorophenyl)ethyl]thieno[3,2-d]pyrimidin-4-one
CID 4112310

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one (CID 53331661) is 2-[(3-chlorophenyl)methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one is CCCCCn1c(SCc2cccc(Cl)c2)nc2ccsc2c1=O.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is ZXDSONKSPPTDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2OS2/c1-2-3-4-9-21-17(22)16-15(8-10-23-16)20-18(21)24-12-13-6-5-7-14(19)11-13/h5-8,10-11H,2-4,9,12H2,1H3.
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one?
2-[(3-chlorophenyl)methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 378.95 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 53331661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).