2-(4-methylanilino)-3-[(triphenyl-λ5-phosphanylidene)amino]-[1]benzothiolo[3,2-d]pyrimidin-4-one

C35H27N4OPS — CID 44542607

IUPAC2-(4-methylanilino)-3-[(triphenyl-λ5-phosphanylidene)amino]-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCc1ccc(Nc2nc3c(sc4ccccc43)c(=O)n2N=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C35H27N4OPS/c1-25-21-23-26(24-22-25)36-35-37-32-30-19-11-12-20-31(30)42-33(32)34(40)39(35)38-41(27-13-5-2-6-14-27,28-15-7-3-8-16-28)29-17-9-4-10-18-29/h2-24H,1H3,(H,36,37)
InChIKeyFXUOZWXSSJUZIK-UHFFFAOYSA-N
MW582.67 g/mol
LogP7.60
Rot. Bonds6

About 2-(4-methylanilino)-3-[(triphenyl-λ5-phosphanylidene)amino]-[1]benzothiolo[3,2-d]pyrimidin-4-one

2-(4-methylanilino)-3-[(triphenyl-λ5-phosphanylidene)amino]-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 44542607) has the molecular formula C35H27N4OPS and a molecular weight of 582.67 g/mol. Its IUPAC name is 2-(4-methylanilino)-3-[(triphenyl-λ5-phosphanylidene)amino]-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-methylanilino)-3-[(triphenyl-λ5-phosphanylidene)amino]-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID44542607
Molecular FormulaC35H27N4OPS
Molecular Weight582.67 g/mol
Exact Mass582.16
IUPAC Name2-(4-methylanilino)-3-[(triphenyl-λ5-phosphanylidene)amino]-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCc1ccc(Nc2nc3c(sc4ccccc43)c(=O)n2N=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C35H27N4OPS/c1-25-21-23-26(24-22-25)36-35-37-32-30-19-11-12-20-31(30)42-33(32)34(40)39(35)38-41(27-13-5-2-6-14-27,28-15-7-3-8-16-28)29-17-9-4-10-18-29/h2-24H,1H3,(H,36,37)
InChIKeyFXUOZWXSSJUZIK-UHFFFAOYSA-N
XLogP7.60
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.67
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloroanilino)-3-[(triphenyl-λ5-phosphanylidene)amino]quinazolin-4-one
CID 11318793
2-anilino-3-[(triphenyl-λ5-phosphanylidene)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 11455901
4-(4-methylphenyl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 121339088
2-[[3-(2-hydroxyethyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 15997857
2-fluoro-4-methyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118245250
4-chloro-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170212449
2-[[3-[(2-chlorophenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 3503860
6-(4-chloroanilino)-3-(4-methylphenyl)-[1,2,4]triazino[2,3-c]quinazolin-2-one
CID 71912955
2-methyl-4-N-(4-methylphenyl)-6-N-phenylpyrimidine-4,6-diamine
CID 112876865
4-(4-phenylphenyl)-2-[4-[4-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 122489611
2-[(4-methylphenyl)methylsulfanyl]-N-prop-2-enyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine
CID 3716751
2-[(4-methylphenyl)methylsulfanyl]-4-phenoxy-[1]benzothiolo[3,2-d]pyrimidine
CID 3839757

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylanilino)-3-[(triphenyl-λ5-phosphanylidene)amino]-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-(4-methylanilino)-3-[(triphenyl-λ5-phosphanylidene)amino]-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 44542607) is 2-(4-methylanilino)-3-[(triphenyl-λ5-phosphanylidene)amino]-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-methylanilino)-3-[(triphenyl-λ5-phosphanylidene)amino]-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-methylanilino)-3-[(triphenyl-λ5-phosphanylidene)amino]-[1]benzothiolo[3,2-d]pyrimidin-4-one is Cc1ccc(Nc2nc3c(sc4ccccc43)c(=O)n2N=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(4-methylanilino)-3-[(triphenyl-λ5-phosphanylidene)amino]-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is FXUOZWXSSJUZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27N4OPS/c1-25-21-23-26(24-22-25)36-35-37-32-30-19-11-12-20-31(30)42-33(32)34(40)39(35)38-41(27-13-5-2-6-14-27,28-15-7-3-8-16-28)29-17-9-4-10-18-29/h2-24H,1H3,(H,36,37).
What are the key properties of 2-(4-methylanilino)-3-[(triphenyl-λ5-phosphanylidene)amino]-[1]benzothiolo[3,2-d]pyrimidin-4-one?
2-(4-methylanilino)-3-[(triphenyl-λ5-phosphanylidene)amino]-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 582.67 g/mol, XLogP of 7.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylanilino)-3-[(triphenyl-λ5-phosphanylidene)amino]-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 44542607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).