(2R)-2-(furan-2-yl)-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

C16H13N3O2S — CID 829978

IUPAC(2R)-2-(furan-2-yl)-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCc1cccc(N2C(S)=C(C#N)C(=O)N[C@H]2c2ccco2)c1
InChIInChI=1S/C16H13N3O2S/c1-10-4-2-5-11(8-10)19-14(13-6-3-7-21-13)18-15(20)12(9-17)16(19)22/h2-8,14,22H,1H3,(H,18,20)/t14-/m1/s1
InChIKeyBXYVEJCBZKVZOP-CQSZACIVSA-N
MW311.37 g/mol
LogP2.89
Rot. Bonds2

About (2R)-2-(furan-2-yl)-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

(2R)-2-(furan-2-yl)-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 829978) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is (2R)-2-(furan-2-yl)-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name(2R)-2-(furan-2-yl)-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
PubChem CID829978
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name(2R)-2-(furan-2-yl)-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCc1cccc(N2C(S)=C(C#N)C(=O)N[C@H]2c2ccco2)c1
InChIInChI=1S/C16H13N3O2S/c1-10-4-2-5-11(8-10)19-14(13-6-3-7-21-13)18-15(20)12(9-17)16(19)22/h2-8,14,22H,1H3,(H,18,20)/t14-/m1/s1
InChIKeyBXYVEJCBZKVZOP-CQSZACIVSA-N
XLogP2.89
TPSA69.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(furan-2-yl)-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The IUPAC name of (2R)-2-(furan-2-yl)-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (CID 829978) is (2R)-2-(furan-2-yl)-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for (2R)-2-(furan-2-yl)-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for (2R)-2-(furan-2-yl)-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is Cc1cccc(N2C(S)=C(C#N)C(=O)N[C@H]2c2ccco2)c1.
What is the InChIKey of (2R)-2-(furan-2-yl)-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The InChIKey is BXYVEJCBZKVZOP-CQSZACIVSA-N. The full InChI is InChI=1S/C16H13N3O2S/c1-10-4-2-5-11(8-10)19-14(13-6-3-7-21-13)18-15(20)12(9-17)16(19)22/h2-8,14,22H,1H3,(H,18,20)/t14-/m1/s1.
What are the key properties of (2R)-2-(furan-2-yl)-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
(2R)-2-(furan-2-yl)-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 311.37 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(furan-2-yl)-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 829978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).