(6-bromo-1-chloro-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-3-yl)-ethyl-bis(sulfanyl)-λ4-sulfane

C16H19BrClN3S3 — CID 172596440

IUPAC(6-bromo-1-chloro-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-3-yl)-ethyl-bis(sulfanyl)-λ4-sulfane
SMILESCCS(S)(S)c1nc(Cl)c2c3c(c(Br)c(C)c2n1)=NC(C)C(C)C=3
InChIInChI=1S/C16H19BrClN3S3/c1-5-24(22,23)16-20-13-8(3)12(17)14-10(11(13)15(18)21-16)6-7(2)9(4)19-14/h6-7,9,22-23H,5H2,1-4H3
InChIKeyCFIPUSPJTNTPMA-UHFFFAOYSA-N
MW464.91 g/mol
LogP4.67
Rot. Bonds2

About (6-bromo-1-chloro-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-3-yl)-ethyl-bis(sulfanyl)-λ4-sulfane

(6-bromo-1-chloro-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-3-yl)-ethyl-bis(sulfanyl)-λ4-sulfane (PubChem CID 172596440) has the molecular formula C16H19BrClN3S3 and a molecular weight of 464.91 g/mol. Its IUPAC name is (6-bromo-1-chloro-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-3-yl)-ethyl-bis(sulfanyl)-λ4-sulfane.

Molecular Properties

Compound Name(6-bromo-1-chloro-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-3-yl)-ethyl-bis(sulfanyl)-λ4-sulfane
PubChem CID172596440
Molecular FormulaC16H19BrClN3S3
Molecular Weight464.91 g/mol
Exact Mass462.96
IUPAC Name(6-bromo-1-chloro-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-3-yl)-ethyl-bis(sulfanyl)-λ4-sulfane
SMILESCCS(S)(S)c1nc(Cl)c2c3c(c(Br)c(C)c2n1)=NC(C)C(C)C=3
InChIInChI=1S/C16H19BrClN3S3/c1-5-24(22,23)16-20-13-8(3)12(17)14-10(11(13)15(18)21-16)6-7(2)9(4)19-14/h6-7,9,22-23H,5H2,1-4H3
InChIKeyCFIPUSPJTNTPMA-UHFFFAOYSA-N
XLogP4.67
TPSA38.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', '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-3-ethylsulfanyl-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-5-yl)phosphane
CID 172596083

Frequently Asked Questions

What is the IUPAC name of (6-bromo-1-chloro-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-3-yl)-ethyl-bis(sulfanyl)-λ4-sulfane?
The IUPAC name of (6-bromo-1-chloro-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-3-yl)-ethyl-bis(sulfanyl)-λ4-sulfane (CID 172596440) is (6-bromo-1-chloro-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-3-yl)-ethyl-bis(sulfanyl)-λ4-sulfane.
What is the SMILES notation for (6-bromo-1-chloro-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-3-yl)-ethyl-bis(sulfanyl)-λ4-sulfane?
The canonical SMILES for (6-bromo-1-chloro-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-3-yl)-ethyl-bis(sulfanyl)-λ4-sulfane is CCS(S)(S)c1nc(Cl)c2c3c(c(Br)c(C)c2n1)=NC(C)C(C)C=3.
What is the InChIKey of (6-bromo-1-chloro-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-3-yl)-ethyl-bis(sulfanyl)-λ4-sulfane?
The InChIKey is CFIPUSPJTNTPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrClN3S3/c1-5-24(22,23)16-20-13-8(3)12(17)14-10(11(13)15(18)21-16)6-7(2)9(4)19-14/h6-7,9,22-23H,5H2,1-4H3.
What are the key properties of (6-bromo-1-chloro-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-3-yl)-ethyl-bis(sulfanyl)-λ4-sulfane?
(6-bromo-1-chloro-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-3-yl)-ethyl-bis(sulfanyl)-λ4-sulfane has a molecular weight of 464.91 g/mol, XLogP of 4.67, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-1-chloro-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-3-yl)-ethyl-bis(sulfanyl)-λ4-sulfane is sourced from PubChem (CID 172596440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).