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

C14H14N4OS3 — CID 3947748

IUPAC2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1nnc(SCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)s1
InChIInChI=1S/C14H14N4OS3/c1-7-17-18-14(21-7)20-6-10-15-12(19)11-8-4-2-3-5-9(8)22-13(11)16-10/h2-6H2,1H3,(H,15,16,19)
InChIKeyPGYFVUJXQDWKLO-UHFFFAOYSA-N
MW350.49 g/mol
LogP3.32
Rot. Bonds3

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

2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 3947748) has the molecular formula C14H14N4OS3 and a molecular weight of 350.49 g/mol. Its IUPAC name is 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID3947748
Molecular FormulaC14H14N4OS3
Molecular Weight350.49 g/mol
Exact Mass350.03
IUPAC Name2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1nnc(SCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)s1
InChIInChI=1S/C14H14N4OS3/c1-7-17-18-14(21-7)20-6-10-15-12(19)11-8-4-2-3-5-9(8)22-13(11)16-10/h2-6H2,1H3,(H,15,16,19)
InChIKeyPGYFVUJXQDWKLO-UHFFFAOYSA-N
XLogP3.32
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 3947748) is 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1nnc(SCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)s1.
What is the InChIKey of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is PGYFVUJXQDWKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS3/c1-7-17-18-14(21-7)20-6-10-15-12(19)11-8-4-2-3-5-9(8)22-13(11)16-10/h2-6H2,1H3,(H,15,16,19).
What are the key properties of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 350.49 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3947748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).