4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(7-sulfanylheptoxy)quinoline-6-carboxamide

C27H31ClN4O4S — CID 155184854

IUPAC4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(7-sulfanylheptoxy)quinoline-6-carboxamide
SMILESNC(=O)c1cc2c(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)ccnc2cc1OCCCCCCCS
InChIInChI=1S/C27H31ClN4O4S/c28-21-14-18(8-9-22(21)32-27(34)31-17-6-7-17)36-24-10-11-30-23-16-25(20(26(29)33)15-19(23)24)35-12-4-2-1-3-5-13-37/h8-11,14-17,37H,1-7,12-13H2,(H2,29,33)(H2,31,32,34)
InChIKeyHPPYUIIYHLYOPT-UHFFFAOYSA-N
MW543.09 g/mol
LogP6.32
Rot. Bonds13

About 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(7-sulfanylheptoxy)quinoline-6-carboxamide

4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(7-sulfanylheptoxy)quinoline-6-carboxamide (PubChem CID 155184854) has the molecular formula C27H31ClN4O4S and a molecular weight of 543.09 g/mol. Its IUPAC name is 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(7-sulfanylheptoxy)quinoline-6-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(7-sulfanylheptoxy)quinoline-6-carboxamide
PubChem CID155184854
Molecular FormulaC27H31ClN4O4S
Molecular Weight543.09 g/mol
Exact Mass542.18
IUPAC Name4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(7-sulfanylheptoxy)quinoline-6-carboxamide
SMILESNC(=O)c1cc2c(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)ccnc2cc1OCCCCCCCS
InChIInChI=1S/C27H31ClN4O4S/c28-21-14-18(8-9-22(21)32-27(34)31-17-6-7-17)36-24-10-11-30-23-16-25(20(26(29)33)15-19(23)24)35-12-4-2-1-3-5-13-37/h8-11,14-17,37H,1-7,12-13H2,(H2,29,33)(H2,31,32,34)
InChIKeyHPPYUIIYHLYOPT-UHFFFAOYSA-N
XLogP6.32
TPSA115.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.09
LogP ≤ 56.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(7-sulfanylheptoxy)quinoline-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxylic acid
CID 58931191
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N-ethyl-7-(2-methoxyethoxy)quinoline-6-carboxamide
CID 22936717
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-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-(2-methoxyethyl)quinoline-6-carboxamide
CID 11540329
4-[3-chloro-4-[(1,2,2,3,3-pentadeuteriocyclopropyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 162640491
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N-(3-hydroxypropyl)-7-methoxyquinoline-6-carboxamide
CID 22936850
4-[3-chloro-4-[[(Z)-1-(cyclobutylamino)prop-1-enyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 145166651
4-[4-(cyclopropylcarbamoylamino)-3-fluorophenoxy]-7-(pyridin-4-ylmethoxy)quinoline-6-carboxamide
CID 22936253
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-pyridin-4-ylquinoline-6-carboxamide
CID 22936873
4-[4-(cyclopropylcarbamoylamino)-3-fluorophenoxy]-7-(2-morpholin-4-ylethoxy)quinoline-6-carboxamide
CID 22936652
4-[3-chloro-4-[(2-chloro-4-hydroxyphenyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 155291119

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(7-sulfanylheptoxy)quinoline-6-carboxamide?
The IUPAC name of 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(7-sulfanylheptoxy)quinoline-6-carboxamide (CID 155184854) is 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(7-sulfanylheptoxy)quinoline-6-carboxamide.
What is the SMILES notation for 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(7-sulfanylheptoxy)quinoline-6-carboxamide?
The canonical SMILES for 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(7-sulfanylheptoxy)quinoline-6-carboxamide is NC(=O)c1cc2c(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)ccnc2cc1OCCCCCCCS.
What is the InChIKey of 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(7-sulfanylheptoxy)quinoline-6-carboxamide?
The InChIKey is HPPYUIIYHLYOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O4S/c28-21-14-18(8-9-22(21)32-27(34)31-17-6-7-17)36-24-10-11-30-23-16-25(20(26(29)33)15-19(23)24)35-12-4-2-1-3-5-13-37/h8-11,14-17,37H,1-7,12-13H2,(H2,29,33)(H2,31,32,34).
What are the key properties of 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(7-sulfanylheptoxy)quinoline-6-carboxamide?
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(7-sulfanylheptoxy)quinoline-6-carboxamide has a molecular weight of 543.09 g/mol, XLogP of 6.32, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(7-sulfanylheptoxy)quinoline-6-carboxamide is sourced from PubChem (CID 155184854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).