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

C20H22N4O5S — CID 175007458

Data last refreshed: (MolForge compound catalog, from PubChem)

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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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).

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