methyl 2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetate

C14H13F3N2O4S — CID 21003552

IUPACmethyl 2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetate
SMILESCOC(=O)CSc1nc(C(F)(F)F)nc2cc(OC)c(OC)cc12
InChIInChI=1S/C14H13F3N2O4S/c1-21-9-4-7-8(5-10(9)22-2)18-13(14(15,16)17)19-12(7)24-6-11(20)23-3/h4-5H,6H2,1-3H3
InChIKeyBGVGTGBFLZQWSK-UHFFFAOYSA-N
MW362.33 g/mol
LogP2.93
Rot. Bonds5

About methyl 2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetate

methyl 2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetate (PubChem CID 21003552) has the molecular formula C14H13F3N2O4S and a molecular weight of 362.33 g/mol. Its IUPAC name is methyl 2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetate
PubChem CID21003552
Molecular FormulaC14H13F3N2O4S
Molecular Weight362.33 g/mol
Exact Mass362.05
IUPAC Namemethyl 2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetate
SMILESCOC(=O)CSc1nc(C(F)(F)F)nc2cc(OC)c(OC)cc12
InChIInChI=1S/C14H13F3N2O4S/c1-21-9-4-7-8(5-10(9)22-2)18-13(14(15,16)17)19-12(7)24-6-11(20)23-3/h4-5H,6H2,1-3H3
InChIKeyBGVGTGBFLZQWSK-UHFFFAOYSA-N
XLogP2.93
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid
CID 21003561
2-[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetic acid
CID 21003786
4-(furan-2-ylmethylsulfanyl)-6,7-dimethoxy-2-(trifluoromethyl)quinazoline
CID 21003558
2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-2-methylpropan-1-ol
CID 110433148
4-chloro-6,7-dimethoxy-2-(trifluoromethyl)quinazoline
CID 22693550
N-tert-butyl-6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-amine
CID 21003434
2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]pentanoic acid
CID 21003476
4-[[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]methyl]benzoic acid
CID 21003534
methyl 2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanylacetate
CID 1450792
2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanyl-1,3-benzoxazole
CID 21003525
2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-phenylpropanoic acid
CID 21003485
6,7-dimethoxy-N-(4-pyrrolidin-1-ylbutyl)-2-(trifluoromethyl)quinazolin-4-amine
CID 21003457

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetate?
The IUPAC name of methyl 2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetate (CID 21003552) is methyl 2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetate is COC(=O)CSc1nc(C(F)(F)F)nc2cc(OC)c(OC)cc12.
What is the InChIKey of methyl 2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetate?
The InChIKey is BGVGTGBFLZQWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O4S/c1-21-9-4-7-8(5-10(9)22-2)18-13(14(15,16)17)19-12(7)24-6-11(20)23-3/h4-5H,6H2,1-3H3.
What are the key properties of methyl 2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetate?
methyl 2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetate has a molecular weight of 362.33 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetate is sourced from PubChem (CID 21003552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).