2-[[4-[ethyl-[(4-sulfanylidene-1H-quinazolin-6-yl)methyl]amino]benzoyl]amino]pentanedioic acid

C23H24N4O5S — CID 14888532

IUPAC2-[[4-[ethyl-[(4-sulfanylidene-1H-quinazolin-6-yl)methyl]amino]benzoyl]amino]pentanedioic acid
SMILESCCN(Cc1ccc2[nH]cnc(=S)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C23H24N4O5S/c1-2-27(12-14-3-8-18-17(11-14)22(33)25-13-24-18)16-6-4-15(5-7-16)21(30)26-19(23(31)32)9-10-20(28)29/h3-8,11,13,19H,2,9-10,12H2,1H3,(H,26,30)(H,28,29)(H,31,32)(H,24,25,33)
InChIKeyPNCIQIBXULANLY-UHFFFAOYSA-N
MW468.54 g/mol
LogP3.37
Rot. Bonds10

About 2-[[4-[ethyl-[(4-sulfanylidene-1H-quinazolin-6-yl)methyl]amino]benzoyl]amino]pentanedioic acid

2-[[4-[ethyl-[(4-sulfanylidene-1H-quinazolin-6-yl)methyl]amino]benzoyl]amino]pentanedioic acid (PubChem CID 14888532) has the molecular formula C23H24N4O5S and a molecular weight of 468.54 g/mol. Its IUPAC name is 2-[[4-[ethyl-[(4-sulfanylidene-1H-quinazolin-6-yl)methyl]amino]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-[ethyl-[(4-sulfanylidene-1H-quinazolin-6-yl)methyl]amino]benzoyl]amino]pentanedioic acid
PubChem CID14888532
Molecular FormulaC23H24N4O5S
Molecular Weight468.54 g/mol
Exact Mass468.15
IUPAC Name2-[[4-[ethyl-[(4-sulfanylidene-1H-quinazolin-6-yl)methyl]amino]benzoyl]amino]pentanedioic acid
SMILESCCN(Cc1ccc2[nH]cnc(=S)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C23H24N4O5S/c1-2-27(12-14-3-8-18-17(11-14)22(33)25-13-24-18)16-6-4-15(5-7-16)21(30)26-19(23(31)32)9-10-20(28)29/h3-8,11,13,19H,2,9-10,12H2,1H3,(H,26,30)(H,28,29)(H,31,32)(H,24,25,33)
InChIKeyPNCIQIBXULANLY-UHFFFAOYSA-N
XLogP3.37
TPSA135.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[4-[ethyl-[(4-sulfanylidene-1H-quinazolin-6-yl)methyl]amino]benzoyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[4-[(2-ethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid
CID 135722138
(2S)-2-[[4-[(2,4-dimethylquinolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid
CID 14991332
(2S)-2-[[4-[[4-chloro-2-(fluoromethyl)quinolin-6-yl]methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid
CID 14991341
(4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-oxopentanoic acid
CID 135474466
2-[[4-(diethylamino)benzoyl]amino]-3-hydroxypropanoic acid
CID 43241212
2-[[4-[(2-amino-4-sulfanylidene-1H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 54606976
(2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid
CID 61151712
diethyl (2S)-2-[[4-[(4-oxo-2-sulfanylidene-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioate
CID 14256696
ditert-butyl (2R)-2-[[(4S)-4-[[4-[ethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate
CID 135485888
tert-butyl (2S)-2-[[4-[ethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoyl]amino]-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 135469208
5-ethoxy-2-[[4-[ethyl(prop-2-ynyl)amino]benzoyl]amino]-5-oxopentanoic acid
CID 118527092
(2S)-2-[[2-[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]phenyl]acetyl]amino]pentanedioic acid
CID 136649849

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[ethyl-[(4-sulfanylidene-1H-quinazolin-6-yl)methyl]amino]benzoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[4-[ethyl-[(4-sulfanylidene-1H-quinazolin-6-yl)methyl]amino]benzoyl]amino]pentanedioic acid (CID 14888532) is 2-[[4-[ethyl-[(4-sulfanylidene-1H-quinazolin-6-yl)methyl]amino]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[4-[ethyl-[(4-sulfanylidene-1H-quinazolin-6-yl)methyl]amino]benzoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[4-[ethyl-[(4-sulfanylidene-1H-quinazolin-6-yl)methyl]amino]benzoyl]amino]pentanedioic acid is CCN(Cc1ccc2[nH]cnc(=S)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[[4-[ethyl-[(4-sulfanylidene-1H-quinazolin-6-yl)methyl]amino]benzoyl]amino]pentanedioic acid?
The InChIKey is PNCIQIBXULANLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5S/c1-2-27(12-14-3-8-18-17(11-14)22(33)25-13-24-18)16-6-4-15(5-7-16)21(30)26-19(23(31)32)9-10-20(28)29/h3-8,11,13,19H,2,9-10,12H2,1H3,(H,26,30)(H,28,29)(H,31,32)(H,24,25,33).
What are the key properties of 2-[[4-[ethyl-[(4-sulfanylidene-1H-quinazolin-6-yl)methyl]amino]benzoyl]amino]pentanedioic acid?
2-[[4-[ethyl-[(4-sulfanylidene-1H-quinazolin-6-yl)methyl]amino]benzoyl]amino]pentanedioic acid has a molecular weight of 468.54 g/mol, XLogP of 3.37, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[ethyl-[(4-sulfanylidene-1H-quinazolin-6-yl)methyl]amino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 14888532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).