S-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]ethylcarbamoylamino] 2-phenylcyclopropane-1-carbothioate

C30H29N3O5S — CID 91524760

IUPACS-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]ethylcarbamoylamino] 2-phenylcyclopropane-1-carbothioate
SMILESCOc1cc2nccc(Oc3ccc(CCNC(=O)NSC(=O)C4CC4c4ccccc4)cc3)c2cc1OC
InChIInChI=1S/C30H29N3O5S/c1-36-27-17-24-25(18-28(27)37-2)31-15-13-26(24)38-21-10-8-19(9-11-21)12-14-32-30(35)33-39-29(34)23-16-22(23)20-6-4-3-5-7-20/h3-11,13,15,17-18,22-23H,12,14,16H2,1-2H3,(H2,32,33,35)
InChIKeyFNYLZHBOCOGBEF-UHFFFAOYSA-N
MW543.65 g/mol
LogP5.86
Rot. Bonds9

About S-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]ethylcarbamoylamino] 2-phenylcyclopropane-1-carbothioate

S-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]ethylcarbamoylamino] 2-phenylcyclopropane-1-carbothioate (PubChem CID 91524760) has the molecular formula C30H29N3O5S and a molecular weight of 543.65 g/mol. Its IUPAC name is S-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]ethylcarbamoylamino] 2-phenylcyclopropane-1-carbothioate.

Molecular Properties

Compound NameS-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]ethylcarbamoylamino] 2-phenylcyclopropane-1-carbothioate
PubChem CID91524760
Molecular FormulaC30H29N3O5S
Molecular Weight543.65 g/mol
Exact Mass543.18
IUPAC NameS-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]ethylcarbamoylamino] 2-phenylcyclopropane-1-carbothioate
SMILESCOc1cc2nccc(Oc3ccc(CCNC(=O)NSC(=O)C4CC4c4ccccc4)cc3)c2cc1OC
InChIInChI=1S/C30H29N3O5S/c1-36-27-17-24-25(18-28(27)37-2)31-15-13-26(24)38-21-10-8-19(9-11-21)12-14-32-30(35)33-39-29(34)23-16-22(23)20-6-4-3-5-7-20/h3-11,13,15,17-18,22-23H,12,14,16H2,1-2H3,(H2,32,33,35)
InChIKeyFNYLZHBOCOGBEF-UHFFFAOYSA-N
XLogP5.86
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.65
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-3-(2-phenylethyl)urea
CID 11626442
trans-(1R,2R)-N-[2-(4-methoxyphenyl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 896868
N-benzyl-6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalene-2-carboxamide
CID 67520391
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 2862508
4-(6,7-dimethoxyquinolin-4-yl)oxybenzoic acid
CID 22132796
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(pyridin-2-ylmethyl)urea
CID 22132639
[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamic acid
CID 22936459
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(4-methylphenyl)pentane-2,4-dione
CID 58249515
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3,3-dimethylbutyl)urea;hydrochloride
CID 23022726
N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-phenylaniline
CID 23022656
methyl 3-[5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2,4-dioxopentyl]benzoate
CID 58249424
N-(4-chlorophenyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]propanamide
CID 142073553

Frequently Asked Questions

What is the IUPAC name of S-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]ethylcarbamoylamino] 2-phenylcyclopropane-1-carbothioate?
The IUPAC name of S-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]ethylcarbamoylamino] 2-phenylcyclopropane-1-carbothioate (CID 91524760) is S-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]ethylcarbamoylamino] 2-phenylcyclopropane-1-carbothioate.
What is the SMILES notation for S-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]ethylcarbamoylamino] 2-phenylcyclopropane-1-carbothioate?
The canonical SMILES for S-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]ethylcarbamoylamino] 2-phenylcyclopropane-1-carbothioate is COc1cc2nccc(Oc3ccc(CCNC(=O)NSC(=O)C4CC4c4ccccc4)cc3)c2cc1OC.
What is the InChIKey of S-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]ethylcarbamoylamino] 2-phenylcyclopropane-1-carbothioate?
The InChIKey is FNYLZHBOCOGBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O5S/c1-36-27-17-24-25(18-28(27)37-2)31-15-13-26(24)38-21-10-8-19(9-11-21)12-14-32-30(35)33-39-29(34)23-16-22(23)20-6-4-3-5-7-20/h3-11,13,15,17-18,22-23H,12,14,16H2,1-2H3,(H2,32,33,35).
What are the key properties of S-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]ethylcarbamoylamino] 2-phenylcyclopropane-1-carbothioate?
S-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]ethylcarbamoylamino] 2-phenylcyclopropane-1-carbothioate has a molecular weight of 543.65 g/mol, XLogP of 5.86, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]ethylcarbamoylamino] 2-phenylcyclopropane-1-carbothioate is sourced from PubChem (CID 91524760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).