4-[3-chloro-4-(cyclopropylcarbamothioylamino)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide

C21H18ClFN4O3S — CID 134333772

IUPAC4-[3-chloro-4-(cyclopropylcarbamothioylamino)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=S)NC4CC4)c(Cl)c3F)c2cc1C(N)=O
InChIInChI=1S/C21H18ClFN4O3S/c1-29-17-9-14-11(8-12(17)20(24)28)15(6-7-25-14)30-16-5-4-13(18(22)19(16)23)27-21(31)26-10-2-3-10/h4-10H,2-3H2,1H3,(H2,24,28)(H2,26,27,31)
InChIKeyKYJMGZFTFUOCOO-UHFFFAOYSA-N
MW460.92 g/mol
LogP4.38
Rot. Bonds6

About 4-[3-chloro-4-(cyclopropylcarbamothioylamino)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide

4-[3-chloro-4-(cyclopropylcarbamothioylamino)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 134333772) has the molecular formula C21H18ClFN4O3S and a molecular weight of 460.92 g/mol. Its IUPAC name is 4-[3-chloro-4-(cyclopropylcarbamothioylamino)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-4-(cyclopropylcarbamothioylamino)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide
PubChem CID134333772
Molecular FormulaC21H18ClFN4O3S
Molecular Weight460.92 g/mol
Exact Mass460.08
IUPAC Name4-[3-chloro-4-(cyclopropylcarbamothioylamino)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=S)NC4CC4)c(Cl)c3F)c2cc1C(N)=O
InChIInChI=1S/C21H18ClFN4O3S/c1-29-17-9-14-11(8-12(17)20(24)28)15(6-7-25-14)30-16-5-4-13(18(22)19(16)23)27-21(31)26-10-2-3-10/h4-10H,2-3H2,1H3,(H2,24,28)(H2,26,27,31)
InChIKeyKYJMGZFTFUOCOO-UHFFFAOYSA-N
XLogP4.38
TPSA98.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.92
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(cyclopropylcarbamothioylamino)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[3-chloro-4-(cyclopropylcarbamothioylamino)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide (CID 134333772) is 4-[3-chloro-4-(cyclopropylcarbamothioylamino)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[3-chloro-4-(cyclopropylcarbamothioylamino)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[3-chloro-4-(cyclopropylcarbamothioylamino)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide is COc1cc2nccc(Oc3ccc(NC(=S)NC4CC4)c(Cl)c3F)c2cc1C(N)=O.
What is the InChIKey of 4-[3-chloro-4-(cyclopropylcarbamothioylamino)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide?
The InChIKey is KYJMGZFTFUOCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O3S/c1-29-17-9-14-11(8-12(17)20(24)28)15(6-7-25-14)30-16-5-4-13(18(22)19(16)23)27-21(31)26-10-2-3-10/h4-10H,2-3H2,1H3,(H2,24,28)(H2,26,27,31).
What are the key properties of 4-[3-chloro-4-(cyclopropylcarbamothioylamino)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide?
4-[3-chloro-4-(cyclopropylcarbamothioylamino)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 460.92 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(cyclopropylcarbamothioylamino)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 134333772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).