3-(3-methylbutyl)-2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C25H28N4O2S2 — CID 46806194

IUPAC3-(3-methylbutyl)-2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1cccc2nc(CSc3nc4sc5c(c4c(=O)n3CCC(C)C)CCCC5)cc(=O)n12
InChIInChI=1S/C25H28N4O2S2/c1-15(2)11-12-28-24(31)22-18-8-4-5-9-19(18)33-23(22)27-25(28)32-14-17-13-21(30)29-16(3)7-6-10-20(29)26-17/h6-7,10,13,15H,4-5,8-9,11-12,14H2,1-3H3
InChIKeyUUIAUUYJOONQAE-UHFFFAOYSA-N
MW480.66 g/mol
LogP4.99
Rot. Bonds6

About 3-(3-methylbutyl)-2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-(3-methylbutyl)-2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 46806194) has the molecular formula C25H28N4O2S2 and a molecular weight of 480.66 g/mol. Its IUPAC name is 3-(3-methylbutyl)-2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(3-methylbutyl)-2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID46806194
Molecular FormulaC25H28N4O2S2
Molecular Weight480.66 g/mol
Exact Mass480.17
IUPAC Name3-(3-methylbutyl)-2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1cccc2nc(CSc3nc4sc5c(c4c(=O)n3CCC(C)C)CCCC5)cc(=O)n12
InChIInChI=1S/C25H28N4O2S2/c1-15(2)11-12-28-24(31)22-18-8-4-5-9-19(18)33-23(22)27-25(28)32-14-17-13-21(30)29-16(3)7-6-10-20(29)26-17/h6-7,10,13,15H,4-5,8-9,11-12,14H2,1-3H3
InChIKeyUUIAUUYJOONQAE-UHFFFAOYSA-N
XLogP4.99
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.66
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(3-methylbutyl)-2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[(4-tert-butylphenyl)methylsulfanyl]-3-(3-methylbutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 5018245
3-(3-methylbutyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4024448
2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3635386
3-(3-methylbutyl)-2-[2-(4-methylphenoxy)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3458888
methyl 5-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylate
CID 2668023
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-(3-methylbutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3976791
1-methyl-N-[2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]pyrrole-2-carboxamide
CID 43018748
N-methyl-3-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propane-1-sulfonamide
CID 56529350
2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3887398
2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 5030570
2-benzylsulfanyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3129010
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3463981

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutyl)-2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(3-methylbutyl)-2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 46806194) is 3-(3-methylbutyl)-2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(3-methylbutyl)-2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(3-methylbutyl)-2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1cccc2nc(CSc3nc4sc5c(c4c(=O)n3CCC(C)C)CCCC5)cc(=O)n12.
What is the InChIKey of 3-(3-methylbutyl)-2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is UUIAUUYJOONQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S2/c1-15(2)11-12-28-24(31)22-18-8-4-5-9-19(18)33-23(22)27-25(28)32-14-17-13-21(30)29-16(3)7-6-10-20(29)26-17/h6-7,10,13,15H,4-5,8-9,11-12,14H2,1-3H3.
What are the key properties of 3-(3-methylbutyl)-2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-(3-methylbutyl)-2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 480.66 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutyl)-2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46806194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).