2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C16H12N4OS3 — CID 3306711

IUPAC2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1nnc(SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)s1
InChIInChI=1S/C16H12N4OS3/c1-9-19-20-16(24-9)23-8-12-17-14(21)13-11(7-22-15(13)18-12)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,17,18,21)
InChIKeyJQGVKCPECJKJFX-UHFFFAOYSA-N
MW372.50 g/mol
LogP4.10
Rot. Bonds4

About 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 3306711) has the molecular formula C16H12N4OS3 and a molecular weight of 372.50 g/mol. Its IUPAC name is 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID3306711
Molecular FormulaC16H12N4OS3
Molecular Weight372.50 g/mol
Exact Mass372.02
IUPAC Name2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1nnc(SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)s1
InChIInChI=1S/C16H12N4OS3/c1-9-19-20-16(24-9)23-8-12-17-14(21)13-11(7-22-15(13)18-12)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,17,18,21)
InChIKeyJQGVKCPECJKJFX-UHFFFAOYSA-N
XLogP4.10
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 3306711) is 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1nnc(SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)s1.
What is the InChIKey of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is JQGVKCPECJKJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4OS3/c1-9-19-20-16(24-9)23-8-12-17-14(21)13-11(7-22-15(13)18-12)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,17,18,21).
What are the key properties of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 372.50 g/mol, XLogP of 4.10, 4 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-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3306711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).