methyl 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]quinazolin-2-yl]sulfanylacetate

C24H21N3O2S — CID 175345322

IUPACmethyl 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]quinazolin-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1nc(Nc2ccc(C3CC3)c3ccccc23)c2ccccc2n1
InChIInChI=1S/C24H21N3O2S/c1-29-22(28)14-30-24-26-20-9-5-4-8-19(20)23(27-24)25-21-13-12-16(15-10-11-15)17-6-2-3-7-18(17)21/h2-9,12-13,15H,10-11,14H2,1H3,(H,25,26,27)
InChIKeyBLPLNTHFFLYLGN-UHFFFAOYSA-N
MW415.52 g/mol
LogP5.67
Rot. Bonds6

About methyl 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]quinazolin-2-yl]sulfanylacetate

methyl 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]quinazolin-2-yl]sulfanylacetate (PubChem CID 175345322) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is methyl 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]quinazolin-2-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]quinazolin-2-yl]sulfanylacetate
PubChem CID175345322
Molecular FormulaC24H21N3O2S
Molecular Weight415.52 g/mol
Exact Mass415.14
IUPAC Namemethyl 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]quinazolin-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1nc(Nc2ccc(C3CC3)c3ccccc23)c2ccccc2n1
InChIInChI=1S/C24H21N3O2S/c1-29-22(28)14-30-24-26-20-9-5-4-8-19(20)23(27-24)25-21-13-12-16(15-10-11-15)17-6-2-3-7-18(17)21/h2-9,12-13,15H,10-11,14H2,1H3,(H,25,26,27)
InChIKeyBLPLNTHFFLYLGN-UHFFFAOYSA-N
XLogP5.67
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.52
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]quinazolin-2-yl]sulfanylacetate with MolForge

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Related Compounds

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
2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]-6,7-dimethoxyquinazolin-2-yl]sulfanylacetic acid
CID 177381296
methyl 4-[4-[(4-cyclopropylnaphthalen-1-yl)amino]-7-fluoroquinazolin-2-yl]sulfanylbutanoate
CID 175345296
methyl 3-[[4-[(4-cyclopropylnaphthalen-1-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]propanoate
CID 175588377
methyl 3-[[4-[(4-cyclopropylnaphthalen-1-yl)amino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]sulfanyl]propanoate
CID 166518506
methyl 2-[[5-amino-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 59763691
2-(4-anilinoquinazolin-2-yl)sulfanylacetamide
CID 7404920
N-[(1R)-1-cyclopropylethyl]-2-[4-(methylamino)quinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 31938450
(4-cyclopropylnaphthalen-1-yl)carbamic acid
CID 151361563
methyl 2-([1,2,4]triazolo[1,5-c]quinazolin-2-ylsulfanyl)acetate
CID 8902218
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(methylamino)quinazolin-2-yl]sulfanylethanone
CID 25488988

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]quinazolin-2-yl]sulfanylacetate?
The IUPAC name of methyl 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]quinazolin-2-yl]sulfanylacetate (CID 175345322) is methyl 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]quinazolin-2-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]quinazolin-2-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]quinazolin-2-yl]sulfanylacetate is COC(=O)CSc1nc(Nc2ccc(C3CC3)c3ccccc23)c2ccccc2n1.
What is the InChIKey of methyl 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]quinazolin-2-yl]sulfanylacetate?
The InChIKey is BLPLNTHFFLYLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2S/c1-29-22(28)14-30-24-26-20-9-5-4-8-19(20)23(27-24)25-21-13-12-16(15-10-11-15)17-6-2-3-7-18(17)21/h2-9,12-13,15H,10-11,14H2,1H3,(H,25,26,27).
What are the key properties of methyl 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]quinazolin-2-yl]sulfanylacetate?
methyl 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]quinazolin-2-yl]sulfanylacetate has a molecular weight of 415.52 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4-cyclopropylnaphthalen-1-yl)amino]quinazolin-2-yl]sulfanylacetate is sourced from PubChem (CID 175345322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).