4-[3-[(3-ethyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl)sulfanyl]-2-oxopropyl]benzoic acid

C23H23N3O4S — CID 160614782

IUPAC4-[3-[(3-ethyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl)sulfanyl]-2-oxopropyl]benzoic acid
SMILESCCn1c(SCC(=O)Cc2ccc(C(=O)O)cc2)nc2nc3c(cc2c1=O)CCCC3
InChIInChI=1S/C23H23N3O4S/c1-2-26-21(28)18-12-16-5-3-4-6-19(16)24-20(18)25-23(26)31-13-17(27)11-14-7-9-15(10-8-14)22(29)30/h7-10,12H,2-6,11,13H2,1H3,(H,29,30)
InChIKeyNWJVXHLWYORDRI-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.29
Rot. Bonds7

About 4-[3-[(3-ethyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl)sulfanyl]-2-oxopropyl]benzoic acid

4-[3-[(3-ethyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl)sulfanyl]-2-oxopropyl]benzoic acid (PubChem CID 160614782) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is 4-[3-[(3-ethyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl)sulfanyl]-2-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(3-ethyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl)sulfanyl]-2-oxopropyl]benzoic acid
PubChem CID160614782
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Name4-[3-[(3-ethyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl)sulfanyl]-2-oxopropyl]benzoic acid
SMILESCCn1c(SCC(=O)Cc2ccc(C(=O)O)cc2)nc2nc3c(cc2c1=O)CCCC3
InChIInChI=1S/C23H23N3O4S/c1-2-26-21(28)18-12-16-5-3-4-6-19(16)24-20(18)25-23(26)31-13-17(27)11-14-7-9-15(10-8-14)22(29)30/h7-10,12H,2-6,11,13H2,1H3,(H,29,30)
InChIKeyNWJVXHLWYORDRI-UHFFFAOYSA-N
XLogP3.29
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[3-[(3-ethyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl)sulfanyl]-2-oxopropyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
CID 2018998
4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoic acid
CID 45471479
6-ethyl-13,13-dimethyl-5-(2-methylprop-2-enylsulfanyl)-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one
CID 907552
3-ethyl-2-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 29390402
2-(7-oxo-2,4,6-triazatricyclo[8.5.0.03,8]pentadeca-1,3(8),4,9-tetraen-6-yl)acetic acid
CID 53213449
3-ethyl-2-(2-phenylethylsulfanyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 7748824
3-(3-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
CID 2006873
4-(2-oxopentyl)benzoic acid
CID 23022561
2-(10-oxo-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),2,7,12-tetraen-11-yl)acetic acid
CID 53213448
2-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 7954355
N-(2-ethylphenyl)-N-methyl-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)acetamide
CID 22577837
2-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetic acid
CID 7174443

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-ethyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl)sulfanyl]-2-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[(3-ethyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl)sulfanyl]-2-oxopropyl]benzoic acid (CID 160614782) is 4-[3-[(3-ethyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl)sulfanyl]-2-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[(3-ethyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl)sulfanyl]-2-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[(3-ethyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl)sulfanyl]-2-oxopropyl]benzoic acid is CCn1c(SCC(=O)Cc2ccc(C(=O)O)cc2)nc2nc3c(cc2c1=O)CCCC3.
What is the InChIKey of 4-[3-[(3-ethyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl)sulfanyl]-2-oxopropyl]benzoic acid?
The InChIKey is NWJVXHLWYORDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-2-26-21(28)18-12-16-5-3-4-6-19(16)24-20(18)25-23(26)31-13-17(27)11-14-7-9-15(10-8-14)22(29)30/h7-10,12H,2-6,11,13H2,1H3,(H,29,30).
What are the key properties of 4-[3-[(3-ethyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl)sulfanyl]-2-oxopropyl]benzoic acid?
4-[3-[(3-ethyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl)sulfanyl]-2-oxopropyl]benzoic acid has a molecular weight of 437.52 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-ethyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl)sulfanyl]-2-oxopropyl]benzoic acid is sourced from PubChem (CID 160614782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).