2-benzylsulfanyl-4-(9-ethylcarbazol-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile

C26H20N4OS — CID 135537593

IUPAC2-benzylsulfanyl-4-(9-ethylcarbazol-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCn1c2ccccc2c2cc(-c3nc(SCc4ccccc4)[nH]c(=O)c3C#N)ccc21
InChIInChI=1S/C26H20N4OS/c1-2-30-22-11-7-6-10-19(22)20-14-18(12-13-23(20)30)24-21(15-27)25(31)29-26(28-24)32-16-17-8-4-3-5-9-17/h3-14H,2,16H2,1H3,(H,28,29,31)
InChIKeyMJBCQSQMHXSPQT-UHFFFAOYSA-N
MW436.54 g/mol
LogP5.73
Rot. Bonds5

About 2-benzylsulfanyl-4-(9-ethylcarbazol-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile

2-benzylsulfanyl-4-(9-ethylcarbazol-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135537593) has the molecular formula C26H20N4OS and a molecular weight of 436.54 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-(9-ethylcarbazol-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-4-(9-ethylcarbazol-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135537593
Molecular FormulaC26H20N4OS
Molecular Weight436.54 g/mol
Exact Mass436.14
IUPAC Name2-benzylsulfanyl-4-(9-ethylcarbazol-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCn1c2ccccc2c2cc(-c3nc(SCc4ccccc4)[nH]c(=O)c3C#N)ccc21
InChIInChI=1S/C26H20N4OS/c1-2-30-22-11-7-6-10-19(22)20-14-18(12-13-23(20)30)24-21(15-27)25(31)29-26(28-24)32-16-17-8-4-3-5-9-17/h3-14H,2,16H2,1H3,(H,28,29,31)
InChIKeyMJBCQSQMHXSPQT-UHFFFAOYSA-N
XLogP5.73
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.54
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Related Compounds

2-benzylsulfanyl-4-(3-bromophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 162675089
2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 135410602
2,3,5,6-tetrakis(9-ethylcarbazol-3-yl)benzene-1,4-dicarbonitrile
CID 118404976
2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile;hydrochloride
CID 163326093
2-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135517764
4-(3,4-dichlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 136863117
methyl 4-[[5-cyano-6-oxo-4-(4-phenylsulfanylphenyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 155818129
4-[3-(4-ethylphenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587787
4-(4-methyl-3-phenylmethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588192
2-[[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]methylsulfanyl]-6-oxo-4-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile
CID 136968988
2,5-bis(9-ethylcarbazol-3-yl)benzene-1,4-dicarbonitrile
CID 139204592
2-[[4-[amino(methyl)amino]phenyl]methylsulfanyl]-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 143201663

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-(9-ethylcarbazol-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-benzylsulfanyl-4-(9-ethylcarbazol-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135537593) is 2-benzylsulfanyl-4-(9-ethylcarbazol-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-benzylsulfanyl-4-(9-ethylcarbazol-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-benzylsulfanyl-4-(9-ethylcarbazol-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile is CCn1c2ccccc2c2cc(-c3nc(SCc4ccccc4)[nH]c(=O)c3C#N)ccc21.
What is the InChIKey of 2-benzylsulfanyl-4-(9-ethylcarbazol-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is MJBCQSQMHXSPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4OS/c1-2-30-22-11-7-6-10-19(22)20-14-18(12-13-23(20)30)24-21(15-27)25(31)29-26(28-24)32-16-17-8-4-3-5-9-17/h3-14H,2,16H2,1H3,(H,28,29,31).
What are the key properties of 2-benzylsulfanyl-4-(9-ethylcarbazol-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-benzylsulfanyl-4-(9-ethylcarbazol-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 436.54 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-(9-ethylcarbazol-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135537593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).