2-[4-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid

C27H20N4O4S — CID 23099684

IUPAC2-[4-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid
SMILESCn1c(SCC(=O)Nc2ccc(-c3cc(C(=O)O)c4ccccc4n3)cc2)nc2ccccc2c1=O
InChIInChI=1S/C27H20N4O4S/c1-31-25(33)19-7-3-5-9-22(19)30-27(31)36-15-24(32)28-17-12-10-16(11-13-17)23-14-20(26(34)35)18-6-2-4-8-21(18)29-23/h2-14H,15H2,1H3,(H,28,32)(H,34,35)
InChIKeyMSENFVAGEZFENZ-UHFFFAOYSA-N
MW496.55 g/mol
LogP4.58
Rot. Bonds6

About 2-[4-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid

2-[4-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid (PubChem CID 23099684) has the molecular formula C27H20N4O4S and a molecular weight of 496.55 g/mol. Its IUPAC name is 2-[4-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid
PubChem CID23099684
Molecular FormulaC27H20N4O4S
Molecular Weight496.55 g/mol
Exact Mass496.12
IUPAC Name2-[4-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid
SMILESCn1c(SCC(=O)Nc2ccc(-c3cc(C(=O)O)c4ccccc4n3)cc2)nc2ccccc2c1=O
InChIInChI=1S/C27H20N4O4S/c1-31-25(33)19-7-3-5-9-22(19)30-27(31)36-15-24(32)28-17-12-10-16(11-13-17)23-14-20(26(34)35)18-6-2-4-8-21(18)29-23/h2-14H,15H2,1H3,(H,28,32)(H,34,35)
InChIKeyMSENFVAGEZFENZ-UHFFFAOYSA-N
XLogP4.58
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid with MolForge

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Related Compounds

2-[4-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid
CID 23101030
N-(9,10-dioxoanthracen-2-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 4264727
N-(3-hydroxyphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 864135
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 986884
N-ethyl-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 3895819
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 7454990
N-(2,6-diethylphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 7421338
2-[4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
CID 21170654
N-(4-bromophenyl)-3-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 23745961
2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 2610667
ethyl 3-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]benzoate
CID 1155371
2-[4-[[2-[[3-cyano-5-methyl-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]phenyl]quinoline-4-carboxylic acid
CID 21169240

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 2-[4-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid (CID 23099684) is 2-[4-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[4-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[4-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid is Cn1c(SCC(=O)Nc2ccc(-c3cc(C(=O)O)c4ccccc4n3)cc2)nc2ccccc2c1=O.
What is the InChIKey of 2-[4-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid?
The InChIKey is MSENFVAGEZFENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O4S/c1-31-25(33)19-7-3-5-9-22(19)30-27(31)36-15-24(32)28-17-12-10-16(11-13-17)23-14-20(26(34)35)18-6-2-4-8-21(18)29-23/h2-14H,15H2,1H3,(H,28,32)(H,34,35).
What are the key properties of 2-[4-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid?
2-[4-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid has a molecular weight of 496.55 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 23099684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).