2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C18H20N4O2S2 — CID 135720188

IUPAC2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCCc1cc(=O)[nH]c(SCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)n1
InChIInChI=1S/C18H20N4O2S2/c1-2-5-10-8-14(23)22-18(19-10)25-9-13-20-16(24)15-11-6-3-4-7-12(11)26-17(15)21-13/h8H,2-7,9H2,1H3,(H,19,22,23)(H,20,21,24)
InChIKeyMPKLQTAGIFUFSU-UHFFFAOYSA-N
MW388.52 g/mol
LogP3.19
Rot. Bonds5

About 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 135720188) has the molecular formula C18H20N4O2S2 and a molecular weight of 388.52 g/mol. Its IUPAC name is 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID135720188
Molecular FormulaC18H20N4O2S2
Molecular Weight388.52 g/mol
Exact Mass388.10
IUPAC Name2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCCc1cc(=O)[nH]c(SCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)n1
InChIInChI=1S/C18H20N4O2S2/c1-2-5-10-8-14(23)22-18(19-10)25-9-13-20-16(24)15-11-6-3-4-7-12(11)26-17(15)21-13/h8H,2-7,9H2,1H3,(H,19,22,23)(H,20,21,24)
InChIKeyMPKLQTAGIFUFSU-UHFFFAOYSA-N
XLogP3.19
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[(2,3,5,6-tetramethylphenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7536389
10-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7421779
10-ethylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 3394260
10-(1,3-thiazol-2-ylsulfanylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 47365130
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4788768
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135687359
10-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 4997730
3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanal
CID 134490965
[2-oxo-2-(propylamino)ethyl] (2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
CID 7624875
[2-oxo-2-(propylamino)ethyl] (2R)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
CID 7624873
10-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 71902925
2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 124568259

Frequently Asked Questions

What is the IUPAC name of 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 135720188) is 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCCc1cc(=O)[nH]c(SCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)n1.
What is the InChIKey of 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is MPKLQTAGIFUFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S2/c1-2-5-10-8-14(23)22-18(19-10)25-9-13-20-16(24)15-11-6-3-4-7-12(11)26-17(15)21-13/h8H,2-7,9H2,1H3,(H,19,22,23)(H,20,21,24).
What are the key properties of 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 388.52 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135720188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).