3-butyl-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one

C17H16ClFN2OS2 — CID 5044700

IUPAC3-butyl-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCCCCn1c(SCc2ccc(F)cc2Cl)nc2ccsc2c1=O
InChIInChI=1S/C17H16ClFN2OS2/c1-2-3-7-21-16(22)15-14(6-8-23-15)20-17(21)24-10-11-4-5-12(19)9-13(11)18/h4-6,8-9H,2-3,7,10H2,1H3
InChIKeyAZEUCJIHHNFZHX-UHFFFAOYSA-N
MW382.91 g/mol
LogP5.34
Rot. Bonds6

About 3-butyl-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one

3-butyl-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 5044700) has the molecular formula C17H16ClFN2OS2 and a molecular weight of 382.91 g/mol. Its IUPAC name is 3-butyl-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-butyl-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID5044700
Molecular FormulaC17H16ClFN2OS2
Molecular Weight382.91 g/mol
Exact Mass382.04
IUPAC Name3-butyl-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCCCCn1c(SCc2ccc(F)cc2Cl)nc2ccsc2c1=O
InChIInChI=1S/C17H16ClFN2OS2/c1-2-3-7-21-16(22)15-14(6-8-23-15)20-17(21)24-10-11-4-5-12(19)9-13(11)18/h4-6,8-9H,2-3,7,10H2,1H3
InChIKeyAZEUCJIHHNFZHX-UHFFFAOYSA-N
XLogP5.34
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.91
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-[2-(4-chlorophenyl)ethyl]thieno[3,2-d]pyrimidin-4-one
CID 53366555
2-[(2-fluorophenyl)methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one
CID 53331656
2-[(3-chlorophenyl)methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one
CID 53331661
4-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 4194538
5-[2-[(2-chlorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid
CID 5068363
3-butyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 27373447
3-butyl-2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 50771852
2-(3-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 46922462
N-tert-butyl-2-(3-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 46922510
2-[(4-fluorophenyl)methylsulfanyl]-3-[(2R)-2-hydroxypropyl]thieno[3,2-d]pyrimidin-4-one
CID 99872485
N-[(2S)-butan-2-yl]-2-(3-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 51392839
2-[(2,5-dimethylphenyl)methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one
CID 46567859

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-butyl-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (CID 5044700) is 3-butyl-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-butyl-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-butyl-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is CCCCn1c(SCc2ccc(F)cc2Cl)nc2ccsc2c1=O.
What is the InChIKey of 3-butyl-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is AZEUCJIHHNFZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2OS2/c1-2-3-7-21-16(22)15-14(6-8-23-15)20-17(21)24-10-11-4-5-12(19)9-13(11)18/h4-6,8-9H,2-3,7,10H2,1H3.
What are the key properties of 3-butyl-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
3-butyl-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 382.91 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 5044700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).