2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]-6,7-dimethoxyquinazolin-2-yl]sulfanylacetic acid

C25H23N3O4S — CID 177381296

IUPAC2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]-6,7-dimethoxyquinazolin-2-yl]sulfanylacetic acid
SMILESCOc1cc2nc(SCC(=O)O)nc(Nc3ccc(C4CC4)c4ccccc34)c2cc1OC
InChIInChI=1S/C25H23N3O4S/c1-31-21-11-18-20(12-22(21)32-2)27-25(33-13-23(29)30)28-24(18)26-19-10-9-15(14-7-8-14)16-5-3-4-6-17(16)19/h3-6,9-12,14H,7-8,13H2,1-2H3,(H,29,30)(H,26,27,28)
InChIKeyWEXOZAVXQFNOMY-UHFFFAOYSA-N
MW461.54 g/mol
LogP5.60
Rot. Bonds8

About 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]-6,7-dimethoxyquinazolin-2-yl]sulfanylacetic acid

2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]-6,7-dimethoxyquinazolin-2-yl]sulfanylacetic acid (PubChem CID 177381296) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]-6,7-dimethoxyquinazolin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]-6,7-dimethoxyquinazolin-2-yl]sulfanylacetic acid
PubChem CID177381296
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Name2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]-6,7-dimethoxyquinazolin-2-yl]sulfanylacetic acid
SMILESCOc1cc2nc(SCC(=O)O)nc(Nc3ccc(C4CC4)c4ccccc34)c2cc1OC
InChIInChI=1S/C25H23N3O4S/c1-31-21-11-18-20(12-22(21)32-2)27-25(33-13-23(29)30)28-24(18)26-19-10-9-15(14-7-8-14)16-5-3-4-6-17(16)19/h3-6,9-12,14H,7-8,13H2,1-2H3,(H,29,30)(H,26,27,28)
InChIKeyWEXOZAVXQFNOMY-UHFFFAOYSA-N
XLogP5.60
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.54
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]-6,7-dimethoxyquinazolin-2-yl]sulfanylacetic acid with MolForge

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Related Compounds

methyl 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]quinazolin-2-yl]sulfanylacetate
CID 175345322
methyl 3-[4-[(4-cyclopropylnaphthalen-1-yl)amino]quinazolin-2-yl]sulfanylpropanoate
CID 175345383
methyl 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]thieno[3,2-d]pyrimidin-2-yl]sulfanylacetate
CID 175828203
methyl 4-[4-[(4-cyclopropylnaphthalen-1-yl)amino]-7-fluoroquinazolin-2-yl]sulfanylbutanoate
CID 175345296
methyl 2-[4-(4-cyanoanilino)-6,7-dimethoxyquinazolin-2-yl]sulfanylacetate
CID 175453328
N-(5-chloro-2-methoxyphenyl)-2-[4-(methylamino)quinazolin-2-yl]sulfanylacetamide
CID 30970669
2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanyl-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]acetamide
CID 24528473
6,7-dimethoxy-N-naphthalen-1-ylquinazolin-4-amine;hydrochloride
CID 18770834
ethyl 2-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-2-yl]sulfanylacetate
CID 3592298
1-(4-bromophenyl)-2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanylethanone
CID 4301775
4-[(6,7-dimethoxyquinazolin-4-yl)amino]naphthalen-1-ol
CID 23382229
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]sulfanylacetamide
CID 6616460

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]-6,7-dimethoxyquinazolin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]-6,7-dimethoxyquinazolin-2-yl]sulfanylacetic acid (CID 177381296) is 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]-6,7-dimethoxyquinazolin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]-6,7-dimethoxyquinazolin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]-6,7-dimethoxyquinazolin-2-yl]sulfanylacetic acid is COc1cc2nc(SCC(=O)O)nc(Nc3ccc(C4CC4)c4ccccc34)c2cc1OC.
What is the InChIKey of 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]-6,7-dimethoxyquinazolin-2-yl]sulfanylacetic acid?
The InChIKey is WEXOZAVXQFNOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-31-21-11-18-20(12-22(21)32-2)27-25(33-13-23(29)30)28-24(18)26-19-10-9-15(14-7-8-14)16-5-3-4-6-17(16)19/h3-6,9-12,14H,7-8,13H2,1-2H3,(H,29,30)(H,26,27,28).
What are the key properties of 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]-6,7-dimethoxyquinazolin-2-yl]sulfanylacetic acid?
2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]-6,7-dimethoxyquinazolin-2-yl]sulfanylacetic acid has a molecular weight of 461.54 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]-6,7-dimethoxyquinazolin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 177381296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).