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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Related Compounds

3-chloro-5-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanyl-1,2-thiazole-4-carbonitrile
CID 133427785
3-methyl-2-(2-methylpropylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 2495122
2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772690
N-(2-cyanoethyl)-N-ethyl-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 87018624
2-[2,6-di(propan-2-yl)pyrimidin-4-yl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one
CID 133407718
N-methyl-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 46824944
2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,4,6-trichlorophenyl)acetamide
CID 35772750
4-chloro-N'-[2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]benzohydrazide
CID 35790709
N-ethyl-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methylprop-2-enyl)acetamide
CID 78764101
N-(4-chloro-2-fluorophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 51235189
3-methyl-2-[(3-methylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 47096214
3-methyl-2-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 48551249

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).