1-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-cyclopropylthiourea

C21H18ClN3O3S — CID 145166585

IUPAC1-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-cyclopropylthiourea
SMILESCOc1cc2nccc(Oc3ccc(NC(=S)NC4CC4)c(Cl)c3)c2cc1C=O
InChIInChI=1S/C21H18ClN3O3S/c1-27-20-10-18-15(8-12(20)11-26)19(6-7-23-18)28-14-4-5-17(16(22)9-14)25-21(29)24-13-2-3-13/h4-11,13H,2-3H2,1H3,(H2,24,25,29)
InChIKeyDGQBNFZQHQRIAK-UHFFFAOYSA-N
MW427.91 g/mol
LogP4.95
Rot. Bonds6

About 1-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-cyclopropylthiourea

1-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-cyclopropylthiourea (PubChem CID 145166585) has the molecular formula C21H18ClN3O3S and a molecular weight of 427.91 g/mol. Its IUPAC name is 1-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-cyclopropylthiourea.

Molecular Properties

Compound Name1-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-cyclopropylthiourea
PubChem CID145166585
Molecular FormulaC21H18ClN3O3S
Molecular Weight427.91 g/mol
Exact Mass427.08
IUPAC Name1-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-cyclopropylthiourea
SMILESCOc1cc2nccc(Oc3ccc(NC(=S)NC4CC4)c(Cl)c3)c2cc1C=O
InChIInChI=1S/C21H18ClN3O3S/c1-27-20-10-18-15(8-12(20)11-26)19(6-7-23-18)28-14-4-5-17(16(22)9-14)25-21(29)24-13-2-3-13/h4-11,13H,2-3H2,1H3,(H2,24,25,29)
InChIKeyDGQBNFZQHQRIAK-UHFFFAOYSA-N
XLogP4.95
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-cyclopropylthiourea;N',N'-diethyl-N-methylpropane-1,3-diamine
CID 145166584
N-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-fluoro-3-methylazetidine-1-carbothioamide
CID 145166819
4-[3-chloro-4-[[(Z)-1-(cyclobutylamino)prop-1-enyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 145166651
2-[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinolin-6-yl]acetamide
CID 140941284
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N,7-dimethoxyquinoline-6-carboxamide
CID 10049743
ethyl 1-[[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropane-1-carboxylate
CID 134334002
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-pyridin-4-ylquinoline-6-carboxamide
CID 22936873
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N-(3-hydroxypropyl)-7-methoxyquinoline-6-carboxamide
CID 22936850
4-(4-amino-3-chlorophenoxy)-7-methoxyquinoline-6-carbaldehyde;methoxymethane
CID 145166636
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-(2-methoxyethyl)quinoline-6-carboxamide
CID 11540329
1-[2-chloro-4-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylurea
CID 156540249
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxylic acid
CID 58931191

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-cyclopropylthiourea?
The IUPAC name of 1-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-cyclopropylthiourea (CID 145166585) is 1-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-cyclopropylthiourea.
What is the SMILES notation for 1-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-cyclopropylthiourea?
The canonical SMILES for 1-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-cyclopropylthiourea is COc1cc2nccc(Oc3ccc(NC(=S)NC4CC4)c(Cl)c3)c2cc1C=O.
What is the InChIKey of 1-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-cyclopropylthiourea?
The InChIKey is DGQBNFZQHQRIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3S/c1-27-20-10-18-15(8-12(20)11-26)19(6-7-23-18)28-14-4-5-17(16(22)9-14)25-21(29)24-13-2-3-13/h4-11,13H,2-3H2,1H3,(H2,24,25,29).
What are the key properties of 1-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-cyclopropylthiourea?
1-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-cyclopropylthiourea has a molecular weight of 427.91 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-cyclopropylthiourea is sourced from PubChem (CID 145166585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).