2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one

C17H14N4OS3 — CID 136963134

IUPAC2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CSc2ncnc3sc4c(c23)CCCC4)nc2ccsc12
InChIInChI=1S/C17H14N4OS3/c22-15-14-10(5-6-23-14)20-12(21-15)7-24-16-13-9-3-1-2-4-11(9)25-17(13)19-8-18-16/h5-6,8H,1-4,7H2,(H,20,21,22)
InChIKeyFHTNFWYVUFPPEY-UHFFFAOYSA-N
MW386.53 g/mol
LogP4.16
Rot. Bonds3

About 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one

2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 136963134) has the molecular formula C17H14N4OS3 and a molecular weight of 386.53 g/mol. Its IUPAC name is 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID136963134
Molecular FormulaC17H14N4OS3
Molecular Weight386.53 g/mol
Exact Mass386.03
IUPAC Name2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CSc2ncnc3sc4c(c23)CCCC4)nc2ccsc12
InChIInChI=1S/C17H14N4OS3/c22-15-14-10(5-6-23-14)20-12(21-15)7-24-16-13-9-3-1-2-4-11(9)25-17(13)19-8-18-16/h5-6,8H,1-4,7H2,(H,20,21,22)
InChIKeyFHTNFWYVUFPPEY-UHFFFAOYSA-N
XLogP4.16
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135830235
2-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135680108
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
4-[(4-methylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 731473
4-[(2,6-dichlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 3137188
6-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carboxylic acid
CID 135970660
7-methyl-2-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3883741
12-(1H-indazol-6-ylmethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 167891205
N,N-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)benzamide
CID 78763378
1-(1H-pyrrol-2-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone
CID 112783305
3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanoic acid
CID 793585
(7S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 41124062

Frequently Asked Questions

What is the IUPAC name of 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one (CID 136963134) is 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(CSc2ncnc3sc4c(c23)CCCC4)nc2ccsc12.
What is the InChIKey of 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is FHTNFWYVUFPPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS3/c22-15-14-10(5-6-23-14)20-12(21-15)7-24-16-13-9-3-1-2-4-11(9)25-17(13)19-8-18-16/h5-6,8H,1-4,7H2,(H,20,21,22).
What are the key properties of 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one?
2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 386.53 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 136963134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).