2-[[2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-3-sulfanylpropanoyl]amino]acetic acid

C16H18N4O5S — CID 155543754

IUPAC2-[[2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-3-sulfanylpropanoyl]amino]acetic acid
SMILESCOc1cc2nccc(NC(CS)C(=O)NCC(=O)O)c2cc1C(N)=O
InChIInChI=1S/C16H18N4O5S/c1-25-13-5-11-8(4-9(13)15(17)23)10(2-3-18-11)20-12(7-26)16(24)19-6-14(21)22/h2-5,12,26H,6-7H2,1H3,(H2,17,23)(H,18,20)(H,19,24)(H,21,22)
InChIKeyYDRDOUSMFHKULC-UHFFFAOYSA-N
MW378.41 g/mol
LogP0.25
Rot. Bonds8

About 2-[[2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-3-sulfanylpropanoyl]amino]acetic acid

2-[[2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-3-sulfanylpropanoyl]amino]acetic acid (PubChem CID 155543754) has the molecular formula C16H18N4O5S and a molecular weight of 378.41 g/mol. Its IUPAC name is 2-[[2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-3-sulfanylpropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-3-sulfanylpropanoyl]amino]acetic acid
PubChem CID155543754
Molecular FormulaC16H18N4O5S
Molecular Weight378.41 g/mol
Exact Mass378.10
IUPAC Name2-[[2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-3-sulfanylpropanoyl]amino]acetic acid
SMILESCOc1cc2nccc(NC(CS)C(=O)NCC(=O)O)c2cc1C(N)=O
InChIInChI=1S/C16H18N4O5S/c1-25-13-5-11-8(4-9(13)15(17)23)10(2-3-18-11)20-12(7-26)16(24)19-6-14(21)22/h2-5,12,26H,6-7H2,1H3,(H2,17,23)(H,18,20)(H,19,24)(H,21,22)
InChIKeyYDRDOUSMFHKULC-UHFFFAOYSA-N
XLogP0.25
TPSA143.64 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 50.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[[2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-3-sulfanylpropanoyl]amino]acetic acid with MolForge

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Related Compounds

(2R)-2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-3-[[(2R)-2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-2-carboxyethyl]disulfanyl]propanoic acid
CID 118753337
2-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxyphenyl]acetic acid
CID 67304323
[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-fluorophenyl]carbamic acid
CID 22936357
7-methoxy-4-(4-pyrazol-1-ylanilino)quinoline-6-carboxamide
CID 166521152
4-[4-amino-3-(fluoromethyl)phenoxy]-7-methoxyquinoline-6-carboxamide
CID 89132178
4-(3-acetamido-5-methoxyphenoxy)-7-methoxyquinoline-6-carboxamide
CID 166095714
4-[4-(cyclopropylcarbamoylamino)-2,5-difluorophenoxy]-7-methoxyquinoline-6-carboxamide
CID 154625445
4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]anilino]-7-methoxyquinoline-6-carboxamide
CID 142410696
4-[4-(cyclopropylcarbamoylamino)-2,3-dimethylphenoxy]-7-methoxyquinoline-6-carboxamide
CID 22936630
4-[4-amino-3-(trifluoromethyl)phenoxy]-7-methoxyquinoline-6-carboxamide
CID 22936372
7-methoxy-4-[3-methoxy-5-(methylcarbamoyl)phenoxy]quinoline-6-carboxamide
CID 171763786
4-(3-chlorophenoxy)-7-methoxyquinoline-6-carboxamide
CID 141404312

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-3-sulfanylpropanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-3-sulfanylpropanoyl]amino]acetic acid (CID 155543754) is 2-[[2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-3-sulfanylpropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-3-sulfanylpropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-3-sulfanylpropanoyl]amino]acetic acid is COc1cc2nccc(NC(CS)C(=O)NCC(=O)O)c2cc1C(N)=O.
What is the InChIKey of 2-[[2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-3-sulfanylpropanoyl]amino]acetic acid?
The InChIKey is YDRDOUSMFHKULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5S/c1-25-13-5-11-8(4-9(13)15(17)23)10(2-3-18-11)20-12(7-26)16(24)19-6-14(21)22/h2-5,12,26H,6-7H2,1H3,(H2,17,23)(H,18,20)(H,19,24)(H,21,22).
What are the key properties of 2-[[2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-3-sulfanylpropanoyl]amino]acetic acid?
2-[[2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-3-sulfanylpropanoyl]amino]acetic acid has a molecular weight of 378.41 g/mol, XLogP of 0.25, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-3-sulfanylpropanoyl]amino]acetic acid is sourced from PubChem (CID 155543754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).