(5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-ethylsulfanyl-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)quinazolin-6-imine

C23H31BrN4OS — CID 172596053

IUPAC(5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-ethylsulfanyl-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)quinazolin-6-imine
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(SCC)nc(N3CCCC4(COC4)C3)c2\1
InChIInChI=1S/C23H31BrN4OS/c1-5-15(4)25-20-16(6-2)19-18(11-17(20)24)26-22(30-7-3)27-21(19)28-10-8-9-23(12-28)13-29-14-23/h6,11,15H,5,7-10,12-14H2,1-4H3/b16-6-,25-20-
InChIKeyJWTDTIOPXCWPGU-MBXGMDHGSA-N
MW491.50 g/mol
LogP5.60
Rot. Bonds5

About (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-ethylsulfanyl-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)quinazolin-6-imine

(5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-ethylsulfanyl-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)quinazolin-6-imine (PubChem CID 172596053) has the molecular formula C23H31BrN4OS and a molecular weight of 491.50 g/mol. Its IUPAC name is (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-ethylsulfanyl-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)quinazolin-6-imine.

Molecular Properties

Compound Name(5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-ethylsulfanyl-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)quinazolin-6-imine
PubChem CID172596053
Molecular FormulaC23H31BrN4OS
Molecular Weight491.50 g/mol
Exact Mass490.14
IUPAC Name(5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-ethylsulfanyl-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)quinazolin-6-imine
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(SCC)nc(N3CCCC4(COC4)C3)c2\1
InChIInChI=1S/C23H31BrN4OS/c1-5-15(4)25-20-16(6-2)19-18(11-17(20)24)26-22(30-7-3)27-21(19)28-10-8-9-23(12-28)13-29-14-23/h6,11,15H,5,7-10,12-14H2,1-4H3/b16-6-,25-20-
InChIKeyJWTDTIOPXCWPGU-MBXGMDHGSA-N
XLogP5.60
TPSA50.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.50
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-ethylsulfanyl-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)quinazolin-6-imine with MolForge

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Launch Full Analysis

Related Compounds

1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-fluoroquinazolin-4-yl]piperidin-3-ol
CID 172596279
1-[6-Bromo-3-[ethyl-bis(sulfanyl)-lambda4-sulfanyl]-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol
CID 172596293
1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-methylquinazolin-4-yl]piperidin-3-ol
CID 172596590
1-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-phosphanylquinazolin-4-yl]piperidin-4-ol
CID 172596137

Frequently Asked Questions

What is the IUPAC name of (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-ethylsulfanyl-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)quinazolin-6-imine?
The IUPAC name of (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-ethylsulfanyl-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)quinazolin-6-imine (CID 172596053) is (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-ethylsulfanyl-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)quinazolin-6-imine.
What is the SMILES notation for (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-ethylsulfanyl-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)quinazolin-6-imine?
The canonical SMILES for (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-ethylsulfanyl-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)quinazolin-6-imine is C/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(SCC)nc(N3CCCC4(COC4)C3)c2\1.
What is the InChIKey of (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-ethylsulfanyl-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)quinazolin-6-imine?
The InChIKey is JWTDTIOPXCWPGU-MBXGMDHGSA-N. The full InChI is InChI=1S/C23H31BrN4OS/c1-5-15(4)25-20-16(6-2)19-18(11-17(20)24)26-22(30-7-3)27-21(19)28-10-8-9-23(12-28)13-29-14-23/h6,11,15H,5,7-10,12-14H2,1-4H3/b16-6-,25-20-.
What are the key properties of (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-ethylsulfanyl-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)quinazolin-6-imine?
(5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-ethylsulfanyl-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)quinazolin-6-imine has a molecular weight of 491.50 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-ethylsulfanyl-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)quinazolin-6-imine is sourced from PubChem (CID 172596053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).