3-[(2-methoxyphenyl)methyl]-7-(3-methylsulfanylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C22H27N3O2S2 — CID 45182224

IUPAC3-[(2-methoxyphenyl)methyl]-7-(3-methylsulfanylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccccc1Cn1cnc2sc3c(c2c1=O)CCC(NCCCSC)C3
InChIInChI=1S/C22H27N3O2S2/c1-27-18-7-4-3-6-15(18)13-25-14-24-21-20(22(25)26)17-9-8-16(12-19(17)29-21)23-10-5-11-28-2/h3-4,6-7,14,16,23H,5,8-13H2,1-2H3
InChIKeyFXXZVHMADDGSPS-UHFFFAOYSA-N
MW429.61 g/mol
LogP3.71
Rot. Bonds8

About 3-[(2-methoxyphenyl)methyl]-7-(3-methylsulfanylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-[(2-methoxyphenyl)methyl]-7-(3-methylsulfanylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 45182224) has the molecular formula C22H27N3O2S2 and a molecular weight of 429.61 g/mol. Its IUPAC name is 3-[(2-methoxyphenyl)methyl]-7-(3-methylsulfanylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-methoxyphenyl)methyl]-7-(3-methylsulfanylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID45182224
Molecular FormulaC22H27N3O2S2
Molecular Weight429.61 g/mol
Exact Mass429.15
IUPAC Name3-[(2-methoxyphenyl)methyl]-7-(3-methylsulfanylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccccc1Cn1cnc2sc3c(c2c1=O)CCC(NCCCSC)C3
InChIInChI=1S/C22H27N3O2S2/c1-27-18-7-4-3-6-15(18)13-25-14-24-21-20(22(25)26)17-9-8-16(12-19(17)29-21)23-10-5-11-28-2/h3-4,6-7,14,16,23H,5,8-13H2,1-2H3
InChIKeyFXXZVHMADDGSPS-UHFFFAOYSA-N
XLogP3.71
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(7S)-3-[(2-methoxyphenyl)methyl]-7-(2-phenylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28811125
3-[(2-methoxyphenyl)methyl]-7-(2-methylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45241172
(7R)-3-butyl-7-(2-methylsulfanylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 125155244
7-[(3,4-difluorophenyl)methylamino]-3-[2-(2-methoxyphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45204051
3-[2-(2-chlorophenyl)ethyl]-7-(3-ethoxypropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45247070
(7S)-3-[(2-methoxynaphthalen-1-yl)methyl]-7-(2-methylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26353435
3-butyl-7-[2-(3,4-dimethoxyphenyl)ethylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45198967
3-benzyl-7-(2-methylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 56860567
3-[(2-chlorophenyl)methyl]-7-[2-(3-fluorophenyl)ethylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45195377
7-(cyclopropylamino)-3-(naphthalen-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 121313617
(7R)-3-[(2-methoxynaphthalen-1-yl)methyl]-7-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 30851915
3-(naphthalen-1-ylmethyl)-7-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 121313619

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxyphenyl)methyl]-7-(3-methylsulfanylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(2-methoxyphenyl)methyl]-7-(3-methylsulfanylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 45182224) is 3-[(2-methoxyphenyl)methyl]-7-(3-methylsulfanylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(2-methoxyphenyl)methyl]-7-(3-methylsulfanylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(2-methoxyphenyl)methyl]-7-(3-methylsulfanylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccccc1Cn1cnc2sc3c(c2c1=O)CCC(NCCCSC)C3.
What is the InChIKey of 3-[(2-methoxyphenyl)methyl]-7-(3-methylsulfanylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is FXXZVHMADDGSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S2/c1-27-18-7-4-3-6-15(18)13-25-14-24-21-20(22(25)26)17-9-8-16(12-19(17)29-21)23-10-5-11-28-2/h3-4,6-7,14,16,23H,5,8-13H2,1-2H3.
What are the key properties of 3-[(2-methoxyphenyl)methyl]-7-(3-methylsulfanylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[(2-methoxyphenyl)methyl]-7-(3-methylsulfanylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 429.61 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxyphenyl)methyl]-7-(3-methylsulfanylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 45182224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).