1-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-cyclopropylthiourea;N',N'-diethyl-N-methylpropane-1,3-diamine

C29H38ClN5O3S — CID 145166584

IUPAC1-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-cyclopropylthiourea;N',N'-diethyl-N-methylpropane-1,3-diamine
SMILESCCN(CC)CCCNC.COc1cc2nccc(Oc3ccc(NC(=S)NC4CC4)c(Cl)c3)c2cc1C=O
InChIInChI=1S/C21H18ClN3O3S.C8H20N2/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;1-4-10(5-2)8-6-7-9-3/h4-11,13H,2-3H2,1H3,(H2,24,25,29);9H,4-8H2,1-3H3
InChIKeyDVFVOZSRHMGYDY-UHFFFAOYSA-N
MW572.18 g/mol
LogP5.89
Rot. Bonds12

About 1-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-cyclopropylthiourea;N',N'-diethyl-N-methylpropane-1,3-diamine

1-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-cyclopropylthiourea;N',N'-diethyl-N-methylpropane-1,3-diamine (PubChem CID 145166584) has the molecular formula C29H38ClN5O3S and a molecular weight of 572.18 g/mol. Its IUPAC name is 1-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-cyclopropylthiourea;N',N'-diethyl-N-methylpropane-1,3-diamine.

Molecular Properties

Compound Name1-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-cyclopropylthiourea;N',N'-diethyl-N-methylpropane-1,3-diamine
PubChem CID145166584
Molecular FormulaC29H38ClN5O3S
Molecular Weight572.18 g/mol
Exact Mass571.24
IUPAC Name1-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-cyclopropylthiourea;N',N'-diethyl-N-methylpropane-1,3-diamine
SMILESCCN(CC)CCCNC.COc1cc2nccc(Oc3ccc(NC(=S)NC4CC4)c(Cl)c3)c2cc1C=O
InChIInChI=1S/C21H18ClN3O3S.C8H20N2/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;1-4-10(5-2)8-6-7-9-3/h4-11,13H,2-3H2,1H3,(H2,24,25,29);9H,4-8H2,1-3H3
InChIKeyDVFVOZSRHMGYDY-UHFFFAOYSA-N
XLogP5.89
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.18
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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
CID 145166585
N-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-fluoro-3-methylazetidine-1-carbothioamide
CID 145166819
ethyl 1-[[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropane-1-carboxylate
CID 134334002
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N-(3-hydroxypropyl)-7-methoxyquinoline-6-carboxamide
CID 22936850
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
4-[3-chloro-4-[[(Z)-1-(cyclobutylamino)prop-1-enyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 145166651
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-(2-methoxyethyl)quinoline-6-carboxamide
CID 11540329
1-[2-chloro-4-[7-(3-methylimidazol-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea
CID 134333877
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxylic acid
CID 58931191
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-pyridin-4-ylquinoline-6-carboxamide
CID 22936873
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N-ethyl-7-(2-methoxyethoxy)quinoline-6-carboxamide
CID 22936717

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-cyclopropylthiourea;N',N'-diethyl-N-methylpropane-1,3-diamine?
The IUPAC name of 1-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-cyclopropylthiourea;N',N'-diethyl-N-methylpropane-1,3-diamine (CID 145166584) is 1-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-cyclopropylthiourea;N',N'-diethyl-N-methylpropane-1,3-diamine.
What is the SMILES notation for 1-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-cyclopropylthiourea;N',N'-diethyl-N-methylpropane-1,3-diamine?
The canonical SMILES for 1-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-cyclopropylthiourea;N',N'-diethyl-N-methylpropane-1,3-diamine is CCN(CC)CCCNC.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;N',N'-diethyl-N-methylpropane-1,3-diamine?
The InChIKey is DVFVOZSRHMGYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3S.C8H20N2/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;1-4-10(5-2)8-6-7-9-3/h4-11,13H,2-3H2,1H3,(H2,24,25,29);9H,4-8H2,1-3H3.
What are the key properties of 1-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-cyclopropylthiourea;N',N'-diethyl-N-methylpropane-1,3-diamine?
1-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-cyclopropylthiourea;N',N'-diethyl-N-methylpropane-1,3-diamine has a molecular weight of 572.18 g/mol, XLogP of 5.89, 12 rotatable bonds, 3 hydrogen bond donors, and 7 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;N',N'-diethyl-N-methylpropane-1,3-diamine is sourced from PubChem (CID 145166584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).