3-chloro-5-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1,2-thiazole-4-carbonitrile

C11H5ClN4OS3 — CID 133425573

IUPAC3-chloro-5-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1,2-thiazole-4-carbonitrile
SMILESCn1c(Sc2snc(Cl)c2C#N)nc2sccc2c1=O
InChIInChI=1S/C11H5ClN4OS3/c1-16-9(17)5-2-3-18-8(5)14-11(16)19-10-6(4-13)7(12)15-20-10/h2-3H,1H3
InChIKeyPQRDQNKJOOZKAY-UHFFFAOYSA-N
MW340.84 g/mol
LogP3.13
Rot. Bonds2

About 3-chloro-5-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1,2-thiazole-4-carbonitrile

3-chloro-5-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1,2-thiazole-4-carbonitrile (PubChem CID 133425573) has the molecular formula C11H5ClN4OS3 and a molecular weight of 340.84 g/mol. Its IUPAC name is 3-chloro-5-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1,2-thiazole-4-carbonitrile
PubChem CID133425573
Molecular FormulaC11H5ClN4OS3
Molecular Weight340.84 g/mol
Exact Mass339.93
IUPAC Name3-chloro-5-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1,2-thiazole-4-carbonitrile
SMILESCn1c(Sc2snc(Cl)c2C#N)nc2sccc2c1=O
InChIInChI=1S/C11H5ClN4OS3/c1-16-9(17)5-2-3-18-8(5)14-11(16)19-10-6(4-13)7(12)15-20-10/h2-3H,1H3
InChIKeyPQRDQNKJOOZKAY-UHFFFAOYSA-N
XLogP3.13
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.84
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1,2-thiazole-4-carbonitrile (CID 133425573) is 3-chloro-5-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1,2-thiazole-4-carbonitrile is Cn1c(Sc2snc(Cl)c2C#N)nc2sccc2c1=O.
What is the InChIKey of 3-chloro-5-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1,2-thiazole-4-carbonitrile?
The InChIKey is PQRDQNKJOOZKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5ClN4OS3/c1-16-9(17)5-2-3-18-8(5)14-11(16)19-10-6(4-13)7(12)15-20-10/h2-3H,1H3.
What are the key properties of 3-chloro-5-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1,2-thiazole-4-carbonitrile?
3-chloro-5-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1,2-thiazole-4-carbonitrile has a molecular weight of 340.84 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 133425573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).