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

C18H16N6O2S2 — CID 8002954

IUPAC2-[[4-amino-6-(furan-2-yl)-1,3,5-triazin-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESNc1nc(SCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)nc(-c2ccco2)n1
InChIInChI=1S/C18H16N6O2S2/c19-17-22-14(10-5-3-7-26-10)23-18(24-17)27-8-12-20-15(25)13-9-4-1-2-6-11(9)28-16(13)21-12/h3,5,7H,1-2,4,6,8H2,(H,20,21,25)(H2,19,22,23,24)
InChIKeyMTMXLCPUIJKVSY-UHFFFAOYSA-N
MW412.50 g/mol
LogP3.18
Rot. Bonds4

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

2-[[4-amino-6-(furan-2-yl)-1,3,5-triazin-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 8002954) has the molecular formula C18H16N6O2S2 and a molecular weight of 412.50 g/mol. Its IUPAC name is 2-[[4-amino-6-(furan-2-yl)-1,3,5-triazin-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-amino-6-(furan-2-yl)-1,3,5-triazin-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID8002954
Molecular FormulaC18H16N6O2S2
Molecular Weight412.50 g/mol
Exact Mass412.08
IUPAC Name2-[[4-amino-6-(furan-2-yl)-1,3,5-triazin-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESNc1nc(SCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)nc(-c2ccco2)n1
InChIInChI=1S/C18H16N6O2S2/c19-17-22-14(10-5-3-7-26-10)23-18(24-17)27-8-12-20-15(25)13-9-4-1-2-6-11(9)28-16(13)21-12/h3,5,7H,1-2,4,6,8H2,(H,20,21,25)(H2,19,22,23,24)
InChIKeyMTMXLCPUIJKVSY-UHFFFAOYSA-N
XLogP3.18
TPSA123.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_pyridine_A(1)', 'substructure': 'N/A'}

Analyze 2-[[4-amino-6-(furan-2-yl)-1,3,5-triazin-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-[(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-[[5-(furan-2-yl)-1,2-oxazol-4-yl]methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 75388217
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
2-[(2,3,5,6-tetramethylphenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7536389
[2-(furan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]hydrazine
CID 62699662
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
2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2122459
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
10-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7854802
2-(naphthalen-1-ylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 732236
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
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3873811

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-6-(furan-2-yl)-1,3,5-triazin-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[4-amino-6-(furan-2-yl)-1,3,5-triazin-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 8002954) is 2-[[4-amino-6-(furan-2-yl)-1,3,5-triazin-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-amino-6-(furan-2-yl)-1,3,5-triazin-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[4-amino-6-(furan-2-yl)-1,3,5-triazin-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is Nc1nc(SCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)nc(-c2ccco2)n1.
What is the InChIKey of 2-[[4-amino-6-(furan-2-yl)-1,3,5-triazin-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is MTMXLCPUIJKVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2S2/c19-17-22-14(10-5-3-7-26-10)23-18(24-17)27-8-12-20-15(25)13-9-4-1-2-6-11(9)28-16(13)21-12/h3,5,7H,1-2,4,6,8H2,(H,20,21,25)(H2,19,22,23,24).
What are the key properties of 2-[[4-amino-6-(furan-2-yl)-1,3,5-triazin-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[[4-amino-6-(furan-2-yl)-1,3,5-triazin-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 412.50 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-6-(furan-2-yl)-1,3,5-triazin-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 8002954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).