[3-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-4-imino-2-oxoquinazolin-1-yl] 2,2,2-trifluoroacetate

C25H18ClF3N4O5S — CID 69457134

IUPAC[3-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-4-imino-2-oxoquinazolin-1-yl] 2,2,2-trifluoroacetate
SMILES[H]/N=c1\c2ccccc2n(OC(=O)C(F)(F)F)c(=O)n1-c1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1Cl
InChIInChI=1S/C25H18ClF3N4O5S/c26-18-12-11-16(39(36,37)31-13-5-7-15-6-1-3-9-19(15)31)14-21(18)32-22(30)17-8-2-4-10-20(17)33(24(32)35)38-23(34)25(27,28)29/h1-4,6,8-12,14,30H,5,7,13H2/b30-22+
InChIKeyUSQYAOQFLQMHCD-JBASAIQMSA-N
MW578.96 g/mol
LogP3.58
Rot. Bonds4

About [3-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-4-imino-2-oxoquinazolin-1-yl] 2,2,2-trifluoroacetate

[3-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-4-imino-2-oxoquinazolin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 69457134) has the molecular formula C25H18ClF3N4O5S and a molecular weight of 578.96 g/mol. Its IUPAC name is [3-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-4-imino-2-oxoquinazolin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-4-imino-2-oxoquinazolin-1-yl] 2,2,2-trifluoroacetate
PubChem CID69457134
Molecular FormulaC25H18ClF3N4O5S
Molecular Weight578.96 g/mol
Exact Mass578.06
IUPAC Name[3-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-4-imino-2-oxoquinazolin-1-yl] 2,2,2-trifluoroacetate
SMILES[H]/N=c1\c2ccccc2n(OC(=O)C(F)(F)F)c(=O)n1-c1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1Cl
InChIInChI=1S/C25H18ClF3N4O5S/c26-18-12-11-16(39(36,37)31-13-5-7-15-6-1-3-9-19(15)31)14-21(18)32-22(30)17-8-2-4-10-20(17)33(24(32)35)38-23(34)25(27,28)29/h1-4,6,8-12,14,30H,5,7,13H2/b30-22+
InChIKeyUSQYAOQFLQMHCD-JBASAIQMSA-N
XLogP3.58
TPSA114.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.96
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2342108
2-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]isoindole-1,3-dione
CID 168517724
3-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-2-oxo-1H-imidazo[4,5-b]pyridine-6-carboxylic acid
CID 59310085
3-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-7-methyl-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 58022266
dimethyl 1-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]azepine-2,3-dicarboxylate
CID 168648120
2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(2-hydroxyphenyl)benzamide
CID 43036265
ethyl N-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamate
CID 58794318
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-fluoroaniline
CID 82845024
N-(3-acetamidophenyl)-2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
CID 26114555
[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 55589053
4-chloro-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 8831578
3-[2-chloro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxamide
CID 25055473

Frequently Asked Questions

What is the IUPAC name of [3-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-4-imino-2-oxoquinazolin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-4-imino-2-oxoquinazolin-1-yl] 2,2,2-trifluoroacetate (CID 69457134) is [3-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-4-imino-2-oxoquinazolin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-4-imino-2-oxoquinazolin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-4-imino-2-oxoquinazolin-1-yl] 2,2,2-trifluoroacetate is [H]/N=c1\c2ccccc2n(OC(=O)C(F)(F)F)c(=O)n1-c1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1Cl.
What is the InChIKey of [3-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-4-imino-2-oxoquinazolin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is USQYAOQFLQMHCD-JBASAIQMSA-N. The full InChI is InChI=1S/C25H18ClF3N4O5S/c26-18-12-11-16(39(36,37)31-13-5-7-15-6-1-3-9-19(15)31)14-21(18)32-22(30)17-8-2-4-10-20(17)33(24(32)35)38-23(34)25(27,28)29/h1-4,6,8-12,14,30H,5,7,13H2/b30-22+.
What are the key properties of [3-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-4-imino-2-oxoquinazolin-1-yl] 2,2,2-trifluoroacetate?
[3-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-4-imino-2-oxoquinazolin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 578.96 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-4-imino-2-oxoquinazolin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69457134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).