7-(dimethylamino)-3-[2-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C20H22FN3OS — CID 56860071

IUPAC7-(dimethylamino)-3-[2-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCN(C)C1CCc2c(sc3ncn(CCc4ccc(F)cc4)c(=O)c23)C1
InChIInChI=1S/C20H22FN3OS/c1-23(2)15-7-8-16-17(11-15)26-19-18(16)20(25)24(12-22-19)10-9-13-3-5-14(21)6-4-13/h3-6,12,15H,7-11H2,1-2H3
InChIKeyYSOVJCZHOVGPRQ-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.26
Rot. Bonds4

About 7-(dimethylamino)-3-[2-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

7-(dimethylamino)-3-[2-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 56860071) has the molecular formula C20H22FN3OS and a molecular weight of 371.48 g/mol. Its IUPAC name is 7-(dimethylamino)-3-[2-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(dimethylamino)-3-[2-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID56860071
Molecular FormulaC20H22FN3OS
Molecular Weight371.48 g/mol
Exact Mass371.15
IUPAC Name7-(dimethylamino)-3-[2-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCN(C)C1CCc2c(sc3ncn(CCc4ccc(F)cc4)c(=O)c23)C1
InChIInChI=1S/C20H22FN3OS/c1-23(2)15-7-8-16-17(11-15)26-19-18(16)20(25)24(12-22-19)10-9-13-3-5-14(21)6-4-13/h3-6,12,15H,7-11H2,1-2H3
InChIKeyYSOVJCZHOVGPRQ-UHFFFAOYSA-N
XLogP3.26
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-(dimethylamino)-3-[2-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

(7R)-3-[(4-fluorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 731255
(7R)-7-methyl-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1162344
7-[2-(4-fluorophenyl)ethylamino]-3-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 118756972
(7R)-3-butyl-7-[methyl(2-methylpropyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42467706
(7S)-3-butyl-7-[methyl(2-methylpropyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42467704
(7R)-3-[2-(4-fluorophenoxy)ethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7629716
(7R)-7-methyl-3-[2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1190024
(7S)-7-[(4-fluorophenyl)methylamino]-3-(3-methoxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26339342
7-(4-methylpiperazin-1-yl)-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 56857820
(7R)-7-(cyclopentylamino)-3-[2-(3-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42472347
(7S)-3-benzyl-7-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 125176705
(7S)-7-(cyclopropylmethylamino)-3-[2-(3-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42499025

Frequently Asked Questions

What is the IUPAC name of 7-(dimethylamino)-3-[2-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-(dimethylamino)-3-[2-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 56860071) is 7-(dimethylamino)-3-[2-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(dimethylamino)-3-[2-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(dimethylamino)-3-[2-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CN(C)C1CCc2c(sc3ncn(CCc4ccc(F)cc4)c(=O)c23)C1.
What is the InChIKey of 7-(dimethylamino)-3-[2-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is YSOVJCZHOVGPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3OS/c1-23(2)15-7-8-16-17(11-15)26-19-18(16)20(25)24(12-22-19)10-9-13-3-5-14(21)6-4-13/h3-6,12,15H,7-11H2,1-2H3.
What are the key properties of 7-(dimethylamino)-3-[2-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
7-(dimethylamino)-3-[2-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 371.48 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dimethylamino)-3-[2-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 56860071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).