(6-bromo-1-chloro-3-ethylsulfanyl-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-5-yl)phosphane

C15H16BrClN3PS — CID 172596083

IUPAC(6-bromo-1-chloro-3-ethylsulfanyl-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-5-yl)phosphane
SMILESCCSc1nc(Cl)c2c3c(c(Br)c(P)c2n1)=NC(C)C(C)C=3
InChIInChI=1S/C15H16BrClN3PS/c1-4-22-15-19-12-9(14(17)20-15)8-5-6(2)7(3)18-11(8)10(16)13(12)21/h5-7H,4,21H2,1-3H3
InChIKeyLHMVVIVLABXOCH-UHFFFAOYSA-N
MW416.71 g/mol
LogP3.10
Rot. Bonds2

About (6-bromo-1-chloro-3-ethylsulfanyl-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-5-yl)phosphane

(6-bromo-1-chloro-3-ethylsulfanyl-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-5-yl)phosphane (PubChem CID 172596083) has the molecular formula C15H16BrClN3PS and a molecular weight of 416.71 g/mol. Its IUPAC name is (6-bromo-1-chloro-3-ethylsulfanyl-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-5-yl)phosphane.

Molecular Properties

Compound Name(6-bromo-1-chloro-3-ethylsulfanyl-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-5-yl)phosphane
PubChem CID172596083
Molecular FormulaC15H16BrClN3PS
Molecular Weight416.71 g/mol
Exact Mass414.97
IUPAC Name(6-bromo-1-chloro-3-ethylsulfanyl-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-5-yl)phosphane
SMILESCCSc1nc(Cl)c2c3c(c(Br)c(P)c2n1)=NC(C)C(C)C=3
InChIInChI=1S/C15H16BrClN3PS/c1-4-22-15-19-12-9(14(17)20-15)8-5-6(2)7(3)18-11(8)10(16)13(12)21/h5-7H,4,21H2,1-3H3
InChIKeyLHMVVIVLABXOCH-UHFFFAOYSA-N
XLogP3.10
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.71
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-7-bromo-4-chloro-5-ethylidene-2-ethylsulfanyl-8-methyl-N-propan-2-ylquinazolin-6-imine
CID 172596027
(5Z)-7-bromo-N-butan-2-yl-2,4-dichloro-5-ethylidenequinazolin-6-imine
CID 172596050
(6-Bromo-1-chloro-3-ethylsulfanyl-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-5-yl)phosphane;ethane
CID 172596082
(5Z)-7-bromo-2,4-dichloro-N-(1-cyclopropylpropyl)-5-ethylidenequinazolin-6-imine;molecular hydrogen
CID 172596126
(5Z)-7-bromo-N-butan-2-yl-4-chloro-5-ethylidene-2-ethylsulfanyl-8-methylquinazolin-6-imine
CID 172596167
(5Z)-7-bromo-N-butan-2-yl-4-chloro-5-ethylidene-2-ethylsulfanylquinazolin-6-imine
CID 172596225
6-Bromo-1,3-dichloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazoline;ethane
CID 172596247
6-Bromo-1,3-dichloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazoline
CID 172596248
(5Z)-7-bromo-N-butan-2-yl-4-chloro-2-[ethyl-bis(sulfanyl)-lambda4-sulfanyl]-5-ethylidene-8-methylquinazolin-6-imine
CID 172596258
(5Z)-7-bromo-N-butan-2-yl-2,4-dichloro-5-ethylidene-8-methylquinazolin-6-imine
CID 172596270
(5Z)-7-bromo-N-butan-2-yl-4-chloro-2-[ethyl-bis(sulfanyl)-lambda4-sulfanyl]-5-ethylidenequinazolin-6-imine
CID 172596365
(6-Bromo-1-chloro-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-3-yl)-ethyl-bis(sulfanyl)-lambda4-sulfane
CID 172596440

Frequently Asked Questions

What is the IUPAC name of (6-bromo-1-chloro-3-ethylsulfanyl-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-5-yl)phosphane?
The IUPAC name of (6-bromo-1-chloro-3-ethylsulfanyl-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-5-yl)phosphane (CID 172596083) is (6-bromo-1-chloro-3-ethylsulfanyl-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-5-yl)phosphane.
What is the SMILES notation for (6-bromo-1-chloro-3-ethylsulfanyl-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-5-yl)phosphane?
The canonical SMILES for (6-bromo-1-chloro-3-ethylsulfanyl-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-5-yl)phosphane is CCSc1nc(Cl)c2c3c(c(Br)c(P)c2n1)=NC(C)C(C)C=3.
What is the InChIKey of (6-bromo-1-chloro-3-ethylsulfanyl-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-5-yl)phosphane?
The InChIKey is LHMVVIVLABXOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClN3PS/c1-4-22-15-19-12-9(14(17)20-15)8-5-6(2)7(3)18-11(8)10(16)13(12)21/h5-7H,4,21H2,1-3H3.
What are the key properties of (6-bromo-1-chloro-3-ethylsulfanyl-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-5-yl)phosphane?
(6-bromo-1-chloro-3-ethylsulfanyl-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-5-yl)phosphane has a molecular weight of 416.71 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-1-chloro-3-ethylsulfanyl-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-5-yl)phosphane is sourced from PubChem (CID 172596083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).