2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophen-2-yl]amino]pentanedioic acid

C20H22N4O5S — CID 175007458

IUPAC2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophen-2-yl]amino]pentanedioic acid
SMILESCc1nc2ccc(CN(C)c3ccc(NC(CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIInChI=1S/C20H22N4O5S/c1-11-21-14-4-3-12(9-13(14)19(27)22-11)10-24(2)17-7-6-16(30-17)23-15(20(28)29)5-8-18(25)26/h3-4,6-7,9,15,23H,5,8,10H2,1-2H3,(H,25,26)(H,28,29)(H,21,22,27)
InChIKeyZWLUBWUNVPZNCQ-UHFFFAOYSA-N
MW430.49 g/mol
LogP2.66
Rot. Bonds9

About 2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophen-2-yl]amino]pentanedioic acid

2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophen-2-yl]amino]pentanedioic acid (PubChem CID 175007458) has the molecular formula C20H22N4O5S and a molecular weight of 430.49 g/mol. Its IUPAC name is 2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophen-2-yl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophen-2-yl]amino]pentanedioic acid
PubChem CID175007458
Molecular FormulaC20H22N4O5S
Molecular Weight430.49 g/mol
Exact Mass430.13
IUPAC Name2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophen-2-yl]amino]pentanedioic acid
SMILESCc1nc2ccc(CN(C)c3ccc(NC(CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIInChI=1S/C20H22N4O5S/c1-11-21-14-4-3-12(9-13(14)19(27)22-11)10-24(2)17-7-6-16(30-17)23-15(20(28)29)5-8-18(25)26/h3-4,6-7,9,15,23H,5,8,10H2,1-2H3,(H,25,26)(H,28,29)(H,21,22,27)
InChIKeyZWLUBWUNVPZNCQ-UHFFFAOYSA-N
XLogP2.66
TPSA135.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophen-2-yl]amino]pentanedioic acid with MolForge

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Related Compounds

2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophen-2-yl]methylamino]pentanedioic acid
CID 137285541
2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid
CID 135450461
(2S)-2-[[5-[benzenesulfonamido-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid
CID 176816831
(2S)-2-[[2-[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]phenyl]acetyl]amino]pentanedioic acid
CID 136649849
(2S)-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]-5-oxo-5-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]pentanoic acid
CID 164574756
4-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoic acid
CID 135815030
(2R)-2-[[(4S)-4-carboxy-4-[[2-fluoro-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid
CID 135424052
(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
(2S)-2-[[5-[methyl-[(3-methyl-1-oxo-4H-isoquinolin-7-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid
CID 58101987
(2S)-2-[[4-[(2-ethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid
CID 135722138
(2S)-5-[[2-[2-[2-[3-(8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(3-fluoro-2-hydroxypropyl)-1-hydroxy-2,5-dimethylcyclopentyl]-2-oxoethoxy]carbonyloxyethyldisulfanyl]-1-carboxyethyl]amino]-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]-5-oxopentanoic acid
CID 168988094
2-[ethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid
CID 135588789

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophen-2-yl]amino]pentanedioic acid?
The IUPAC name of 2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophen-2-yl]amino]pentanedioic acid (CID 175007458) is 2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophen-2-yl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophen-2-yl]amino]pentanedioic acid?
The canonical SMILES for 2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophen-2-yl]amino]pentanedioic acid is Cc1nc2ccc(CN(C)c3ccc(NC(CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1.
What is the InChIKey of 2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophen-2-yl]amino]pentanedioic acid?
The InChIKey is ZWLUBWUNVPZNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5S/c1-11-21-14-4-3-12(9-13(14)19(27)22-11)10-24(2)17-7-6-16(30-17)23-15(20(28)29)5-8-18(25)26/h3-4,6-7,9,15,23H,5,8,10H2,1-2H3,(H,25,26)(H,28,29)(H,21,22,27).
What are the key properties of 2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophen-2-yl]amino]pentanedioic acid?
2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophen-2-yl]amino]pentanedioic acid has a molecular weight of 430.49 g/mol, XLogP of 2.66, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophen-2-yl]amino]pentanedioic acid is sourced from PubChem (CID 175007458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).