7-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one;methanethiol

C24H27Cl2F3N4OS2 — CID 144834099

IUPAC7-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one;methanethiol
SMILESCCSc1ccc(Cl)cc1Cn1cnc2c(Cl)c(CN3CC[C@@H](N)C3)c(C(F)(F)F)cc2c1=O.CS
InChIInChI=1S/C23H23Cl2F3N4OS.CH4S/c1-2-34-19-4-3-14(24)7-13(19)9-32-12-30-21-16(22(32)33)8-18(23(26,27)28)17(20(21)25)11-31-6-5-15(29)10-31;1-2/h3-4,7-8,12,15H,2,5-6,9-11,29H2,1H3;2H,1H3/t15-;/m1./s1
InChIKeyMKGJSZKTFAOJKL-XFULWGLBSA-N
MW579.54 g/mol
LogP5.96
Rot. Bonds6

About 7-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one;methanethiol

7-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one;methanethiol (PubChem CID 144834099) has the molecular formula C24H27Cl2F3N4OS2 and a molecular weight of 579.54 g/mol. Its IUPAC name is 7-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one;methanethiol.

Molecular Properties

Compound Name7-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one;methanethiol
PubChem CID144834099
Molecular FormulaC24H27Cl2F3N4OS2
Molecular Weight579.54 g/mol
Exact Mass578.10
IUPAC Name7-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one;methanethiol
SMILESCCSc1ccc(Cl)cc1Cn1cnc2c(Cl)c(CN3CC[C@@H](N)C3)c(C(F)(F)F)cc2c1=O.CS
InChIInChI=1S/C23H23Cl2F3N4OS.CH4S/c1-2-34-19-4-3-14(24)7-13(19)9-32-12-30-21-16(22(32)33)8-18(23(26,27)28)17(20(21)25)11-31-6-5-15(29)10-31;1-2/h3-4,7-8,12,15H,2,5-6,9-11,29H2,1H3;2H,1H3/t15-;/m1./s1
InChIKeyMKGJSZKTFAOJKL-XFULWGLBSA-N
XLogP5.96
TPSA64.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.54
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 7-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one;methanethiol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one;methanethiol?
The IUPAC name of 7-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one;methanethiol (CID 144834099) is 7-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one;methanethiol.
What is the SMILES notation for 7-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one;methanethiol?
The canonical SMILES for 7-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one;methanethiol is CCSc1ccc(Cl)cc1Cn1cnc2c(Cl)c(CN3CC[C@@H](N)C3)c(C(F)(F)F)cc2c1=O.CS.
What is the InChIKey of 7-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one;methanethiol?
The InChIKey is MKGJSZKTFAOJKL-XFULWGLBSA-N. The full InChI is InChI=1S/C23H23Cl2F3N4OS.CH4S/c1-2-34-19-4-3-14(24)7-13(19)9-32-12-30-21-16(22(32)33)8-18(23(26,27)28)17(20(21)25)11-31-6-5-15(29)10-31;1-2/h3-4,7-8,12,15H,2,5-6,9-11,29H2,1H3;2H,1H3/t15-;/m1./s1.
What are the key properties of 7-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one;methanethiol?
7-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one;methanethiol has a molecular weight of 579.54 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one;methanethiol is sourced from PubChem (CID 144834099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).