(2S)-2-[[5-[methyl-[(3-methyl-1-oxo-4H-isoquinolin-7-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid

C22H23N3O6S — CID 58101987

IUPAC(2S)-2-[[5-[methyl-[(3-methyl-1-oxo-4H-isoquinolin-7-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid
SMILESCC1=NC(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2C1
InChIInChI=1S/C22H23N3O6S/c1-12-9-14-4-3-13(10-15(14)20(28)23-12)11-25(2)18-7-6-17(32-18)21(29)24-16(22(30)31)5-8-19(26)27/h3-4,6-7,10,16H,5,8-9,11H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)/t16-/m0/s1
InChIKeyUPZOHRJEBZEXRP-INIZCTEOSA-N
MW457.51 g/mol
LogP2.59
Rot. Bonds9

About (2S)-2-[[5-[methyl-[(3-methyl-1-oxo-4H-isoquinolin-7-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid

(2S)-2-[[5-[methyl-[(3-methyl-1-oxo-4H-isoquinolin-7-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid (PubChem CID 58101987) has the molecular formula C22H23N3O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is (2S)-2-[[5-[methyl-[(3-methyl-1-oxo-4H-isoquinolin-7-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[methyl-[(3-methyl-1-oxo-4H-isoquinolin-7-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid
PubChem CID58101987
Molecular FormulaC22H23N3O6S
Molecular Weight457.51 g/mol
Exact Mass457.13
IUPAC Name(2S)-2-[[5-[methyl-[(3-methyl-1-oxo-4H-isoquinolin-7-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid
SMILESCC1=NC(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2C1
InChIInChI=1S/C22H23N3O6S/c1-12-9-14-4-3-13(10-15(14)20(28)23-12)11-25(2)18-7-6-17(32-18)21(29)24-16(22(30)31)5-8-19(26)27/h3-4,6-7,10,16H,5,8-9,11H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)/t16-/m0/s1
InChIKeyUPZOHRJEBZEXRP-INIZCTEOSA-N
XLogP2.59
TPSA136.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[5-[methyl-[(3-methyl-1-oxo-4H-isoquinolin-7-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid with MolForge

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Related Compounds

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
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]thiophen-2-yl]methylamino]pentanedioic acid
CID 137285541
2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]pentanedioic acid
CID 79981827
(2S)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]pentanedioic acid
CID 79981681
(2S)-2-(thieno[3,2-b]thiophene-5-carbonylamino)pentanedioic acid
CID 80733821
(2S)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)pentanedioic acid
CID 61153748
(2R)-2-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]pentanedioic acid
CID 40815364
(2S)-5-amino-2-[(5-chlorothiophene-2-carbonyl)amino]-5-oxopentanoic acid
CID 61144475
2-[(5-ethylthiophene-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82787407

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[methyl-[(3-methyl-1-oxo-4H-isoquinolin-7-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[5-[methyl-[(3-methyl-1-oxo-4H-isoquinolin-7-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid (CID 58101987) is (2S)-2-[[5-[methyl-[(3-methyl-1-oxo-4H-isoquinolin-7-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[5-[methyl-[(3-methyl-1-oxo-4H-isoquinolin-7-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[5-[methyl-[(3-methyl-1-oxo-4H-isoquinolin-7-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid is CC1=NC(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2C1.
What is the InChIKey of (2S)-2-[[5-[methyl-[(3-methyl-1-oxo-4H-isoquinolin-7-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid?
The InChIKey is UPZOHRJEBZEXRP-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23N3O6S/c1-12-9-14-4-3-13(10-15(14)20(28)23-12)11-25(2)18-7-6-17(32-18)21(29)24-16(22(30)31)5-8-19(26)27/h3-4,6-7,10,16H,5,8-9,11H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)/t16-/m0/s1.
What are the key properties of (2S)-2-[[5-[methyl-[(3-methyl-1-oxo-4H-isoquinolin-7-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid?
(2S)-2-[[5-[methyl-[(3-methyl-1-oxo-4H-isoquinolin-7-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid has a molecular weight of 457.51 g/mol, XLogP of 2.59, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[methyl-[(3-methyl-1-oxo-4H-isoquinolin-7-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 58101987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).