2-[(Z)-2-[3-(2-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-1-hydroxyethenyl]-6-methylpyridine-3-carbonitrile

C21H13ClN4O2S — CID 173293775

IUPAC2-[(Z)-2-[3-(2-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-1-hydroxyethenyl]-6-methylpyridine-3-carbonitrile
SMILESCc1ccc(C#N)c(/C(O)=C/c2nc3ccsc3c(=O)n2-c2ccccc2Cl)n1
InChIInChI=1S/C21H13ClN4O2S/c1-12-6-7-13(11-23)19(24-12)17(27)10-18-25-15-8-9-29-20(15)21(28)26(18)16-5-3-2-4-14(16)22/h2-10,27H,1H3/b17-10-
InChIKeyIPXXZTAGDYRDOS-YVLHZVERSA-N
MW420.88 g/mol
LogP4.73
Rot. Bonds3

About 2-[(Z)-2-[3-(2-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-1-hydroxyethenyl]-6-methylpyridine-3-carbonitrile

2-[(Z)-2-[3-(2-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-1-hydroxyethenyl]-6-methylpyridine-3-carbonitrile (PubChem CID 173293775) has the molecular formula C21H13ClN4O2S and a molecular weight of 420.88 g/mol. Its IUPAC name is 2-[(Z)-2-[3-(2-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-1-hydroxyethenyl]-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(Z)-2-[3-(2-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-1-hydroxyethenyl]-6-methylpyridine-3-carbonitrile
PubChem CID173293775
Molecular FormulaC21H13ClN4O2S
Molecular Weight420.88 g/mol
Exact Mass420.04
IUPAC Name2-[(Z)-2-[3-(2-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-1-hydroxyethenyl]-6-methylpyridine-3-carbonitrile
SMILESCc1ccc(C#N)c(/C(O)=C/c2nc3ccsc3c(=O)n2-c2ccccc2Cl)n1
InChIInChI=1S/C21H13ClN4O2S/c1-12-6-7-13(11-23)19(24-12)17(27)10-18-25-15-8-9-29-20(15)21(28)26(18)16-5-3-2-4-14(16)22/h2-10,27H,1H3/b17-10-
InChIKeyIPXXZTAGDYRDOS-YVLHZVERSA-N
XLogP4.73
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.88
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-[3-(2-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-1-hydroxyethenyl]-6-methylpyridine-3-carbonitrile?
The IUPAC name of 2-[(Z)-2-[3-(2-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-1-hydroxyethenyl]-6-methylpyridine-3-carbonitrile (CID 173293775) is 2-[(Z)-2-[3-(2-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-1-hydroxyethenyl]-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(Z)-2-[3-(2-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-1-hydroxyethenyl]-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(Z)-2-[3-(2-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-1-hydroxyethenyl]-6-methylpyridine-3-carbonitrile is Cc1ccc(C#N)c(/C(O)=C/c2nc3ccsc3c(=O)n2-c2ccccc2Cl)n1.
What is the InChIKey of 2-[(Z)-2-[3-(2-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-1-hydroxyethenyl]-6-methylpyridine-3-carbonitrile?
The InChIKey is IPXXZTAGDYRDOS-YVLHZVERSA-N. The full InChI is InChI=1S/C21H13ClN4O2S/c1-12-6-7-13(11-23)19(24-12)17(27)10-18-25-15-8-9-29-20(15)21(28)26(18)16-5-3-2-4-14(16)22/h2-10,27H,1H3/b17-10-.
What are the key properties of 2-[(Z)-2-[3-(2-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-1-hydroxyethenyl]-6-methylpyridine-3-carbonitrile?
2-[(Z)-2-[3-(2-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-1-hydroxyethenyl]-6-methylpyridine-3-carbonitrile has a molecular weight of 420.88 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-[3-(2-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-1-hydroxyethenyl]-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 173293775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).