3-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C17H14N4OS3 — CID 9251309

IUPAC3-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCn1c(Sc2ncnc3sccc23)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C17H14N4OS3/c1-21-16(22)12-9-4-2-3-5-11(9)24-15(12)20-17(21)25-14-10-6-7-23-13(10)18-8-19-14/h6-8H,2-5H2,1H3
InChIKeyTWPYPERKTBAFGX-UHFFFAOYSA-N
MW386.53 g/mol
LogP4.03
Rot. Bonds2

About 3-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 9251309) has the molecular formula C17H14N4OS3 and a molecular weight of 386.53 g/mol. Its IUPAC name is 3-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID9251309
Molecular FormulaC17H14N4OS3
Molecular Weight386.53 g/mol
Exact Mass386.03
IUPAC Name3-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCn1c(Sc2ncnc3sccc23)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C17H14N4OS3/c1-21-16(22)12-9-4-2-3-5-11(9)24-15(12)20-17(21)25-14-10-6-7-23-13(10)18-8-19-14/h6-8H,2-5H2,1H3
InChIKeyTWPYPERKTBAFGX-UHFFFAOYSA-N
XLogP4.03
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

11-methyl-10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2258983
3-methyl-2-(2-nitrophenyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7492263
10-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 38867264
3-methyl-2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 133425445
2-[(4-fluorophenyl)methylsulfanyl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 5005322
2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid
CID 3135954
6-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]pyridine-2-carbonitrile
CID 133391788
3-methyl-2-[(4-phenylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7169141
2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-nitrobenzonitrile
CID 7492265
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1357424
2-[(3-fluorophenyl)methylsulfanyl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112773819
(2R)-N-cyclopentyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 2633626

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 9251309) is 3-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cn1c(Sc2ncnc3sccc23)nc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 3-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is TWPYPERKTBAFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS3/c1-21-16(22)12-9-4-2-3-5-11(9)24-15(12)20-17(21)25-14-10-6-7-23-13(10)18-8-19-14/h6-8H,2-5H2,1H3.
What are the key properties of 3-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 386.53 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 9251309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).