2-[(3-chloro-4-methylsulfanylphenyl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile

C16H14ClN3O2S — CID 166259077

IUPAC2-[(3-chloro-4-methylsulfanylphenyl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
SMILESCSc1ccc(Cn2c(=O)c(C#N)c3n(c2=O)CCC3)cc1Cl
InChIInChI=1S/C16H14ClN3O2S/c1-23-14-5-4-10(7-12(14)17)9-20-15(21)11(8-18)13-3-2-6-19(13)16(20)22/h4-5,7H,2-3,6,9H2,1H3
InChIKeyICQNUONXUBEKME-UHFFFAOYSA-N
MW347.83 g/mol
LogP2.25
Rot. Bonds3

About 2-[(3-chloro-4-methylsulfanylphenyl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile

2-[(3-chloro-4-methylsulfanylphenyl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile (PubChem CID 166259077) has the molecular formula C16H14ClN3O2S and a molecular weight of 347.83 g/mol. Its IUPAC name is 2-[(3-chloro-4-methylsulfanylphenyl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3-chloro-4-methylsulfanylphenyl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
PubChem CID166259077
Molecular FormulaC16H14ClN3O2S
Molecular Weight347.83 g/mol
Exact Mass347.05
IUPAC Name2-[(3-chloro-4-methylsulfanylphenyl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
SMILESCSc1ccc(Cn2c(=O)c(C#N)c3n(c2=O)CCC3)cc1Cl
InChIInChI=1S/C16H14ClN3O2S/c1-23-14-5-4-10(7-12(14)17)9-20-15(21)11(8-18)13-3-2-6-19(13)16(20)22/h4-5,7H,2-3,6,9H2,1H3
InChIKeyICQNUONXUBEKME-UHFFFAOYSA-N
XLogP2.25
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.83
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methylsulfanylphenyl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?
The IUPAC name of 2-[(3-chloro-4-methylsulfanylphenyl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile (CID 166259077) is 2-[(3-chloro-4-methylsulfanylphenyl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[(3-chloro-4-methylsulfanylphenyl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?
The canonical SMILES for 2-[(3-chloro-4-methylsulfanylphenyl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile is CSc1ccc(Cn2c(=O)c(C#N)c3n(c2=O)CCC3)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-methylsulfanylphenyl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?
The InChIKey is ICQNUONXUBEKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2S/c1-23-14-5-4-10(7-12(14)17)9-20-15(21)11(8-18)13-3-2-6-19(13)16(20)22/h4-5,7H,2-3,6,9H2,1H3.
What are the key properties of 2-[(3-chloro-4-methylsulfanylphenyl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?
2-[(3-chloro-4-methylsulfanylphenyl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile has a molecular weight of 347.83 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methylsulfanylphenyl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile is sourced from PubChem (CID 166259077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).