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

C21H24N4O5S — CID 137285541

IUPAC2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophen-2-yl]methylamino]pentanedioic acid
SMILESCc1nc2ccc(CN(C)c3ccc(CNC(CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIInChI=1S/C21H24N4O5S/c1-12-23-16-5-3-13(9-15(16)20(28)24-12)11-25(2)18-7-4-14(31-18)10-22-17(21(29)30)6-8-19(26)27/h3-5,7,9,17,22H,6,8,10-11H2,1-2H3,(H,26,27)(H,29,30)(H,23,24,28)
InChIKeyWHAPTUJLDMXDMQ-UHFFFAOYSA-N
MW444.51 g/mol
LogP2.34
Rot. Bonds10

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

2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophen-2-yl]methylamino]pentanedioic acid (PubChem CID 137285541) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is 2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophen-2-yl]methylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophen-2-yl]methylamino]pentanedioic acid
PubChem CID137285541
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC Name2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophen-2-yl]methylamino]pentanedioic acid
SMILESCc1nc2ccc(CN(C)c3ccc(CNC(CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIInChI=1S/C21H24N4O5S/c1-12-23-16-5-3-13(9-15(16)20(28)24-12)11-25(2)18-7-4-14(31-18)10-22-17(21(29)30)6-8-19(26)27/h3-5,7,9,17,22H,6,8,10-11H2,1-2H3,(H,26,27)(H,29,30)(H,23,24,28)
InChIKeyWHAPTUJLDMXDMQ-UHFFFAOYSA-N
XLogP2.34
TPSA135.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.34
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]methylamino]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]amino]pentanedioic acid
CID 175007458
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-[[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
(2S)-2-[[2-[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]phenyl]acetyl]amino]pentanedioic acid
CID 136649849
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-[6-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]-3-oxo-1,2-benzothiazol-2-yl]pentanedioic acid
CID 135474773
(2S)-2-[[5-[methyl-[(3-methyl-1-oxo-4H-isoquinolin-7-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid
CID 58101987
(2S)-2-[[2-fluoro-4-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 135430807
2-methyl-6-[(2-thiophen-2-ylethylamino)methyl]-3H-quinazolin-4-one
CID 154630764

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]methylamino]pentanedioic acid?
The IUPAC name of 2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophen-2-yl]methylamino]pentanedioic acid (CID 137285541) is 2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophen-2-yl]methylamino]pentanedioic acid.
What is the SMILES notation for 2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophen-2-yl]methylamino]pentanedioic acid?
The canonical SMILES for 2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophen-2-yl]methylamino]pentanedioic acid is Cc1nc2ccc(CN(C)c3ccc(CNC(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]methylamino]pentanedioic acid?
The InChIKey is WHAPTUJLDMXDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-12-23-16-5-3-13(9-15(16)20(28)24-12)11-25(2)18-7-4-14(31-18)10-22-17(21(29)30)6-8-19(26)27/h3-5,7,9,17,22H,6,8,10-11H2,1-2H3,(H,26,27)(H,29,30)(H,23,24,28).
What are the key properties of 2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophen-2-yl]methylamino]pentanedioic acid?
2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophen-2-yl]methylamino]pentanedioic acid has a molecular weight of 444.51 g/mol, XLogP of 2.34, 10 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]methylamino]pentanedioic acid is sourced from PubChem (CID 137285541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).