S-(4-chloro-2-methylphenyl) N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]carbamothioate

C27H25ClN2O4S — CID 58738986

IUPACS-(4-chloro-2-methylphenyl) N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]carbamothioate
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)Sc4ccc(Cl)cc4C)c(C)c3C)c2cc1OC
InChIInChI=1S/C27H25ClN2O4S/c1-15-12-18(28)6-9-26(15)35-27(31)30-20-7-8-22(17(3)16(20)2)34-23-10-11-29-21-14-25(33-5)24(32-4)13-19(21)23/h6-14H,1-5H3,(H,30,31)
InChIKeyUDZNABDJVXFJPO-UHFFFAOYSA-N
MW509.03 g/mol
LogP7.95
Rot. Bonds6

About S-(4-chloro-2-methylphenyl) N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]carbamothioate

S-(4-chloro-2-methylphenyl) N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]carbamothioate (PubChem CID 58738986) has the molecular formula C27H25ClN2O4S and a molecular weight of 509.03 g/mol. Its IUPAC name is S-(4-chloro-2-methylphenyl) N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]carbamothioate.

Molecular Properties

Compound NameS-(4-chloro-2-methylphenyl) N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]carbamothioate
PubChem CID58738986
Molecular FormulaC27H25ClN2O4S
Molecular Weight509.03 g/mol
Exact Mass508.12
IUPAC NameS-(4-chloro-2-methylphenyl) N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]carbamothioate
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)Sc4ccc(Cl)cc4C)c(C)c3C)c2cc1OC
InChIInChI=1S/C27H25ClN2O4S/c1-15-12-18(28)6-9-26(15)35-27(31)30-20-7-8-22(17(3)16(20)2)34-23-10-11-29-21-14-25(33-5)24(32-4)13-19(21)23/h6-14H,1-5H3,(H,30,31)
InChIKeyUDZNABDJVXFJPO-UHFFFAOYSA-N
XLogP7.95
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.03
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze S-(4-chloro-2-methylphenyl) N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]carbamothioate 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

2-(4-methylphenyl)sulfanylethyl N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]carbamate
CID 58738988
1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 23118586
4-[4-(cyclopropylcarbamoylamino)-2,3-dimethylphenoxy]-7-methoxyquinoline-6-carboxamide
CID 22936630
4-(4-chloro-2-fluorophenoxy)-7-methoxyquinoline-6-carboxylic acid
CID 11268045
4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylaniline;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 159698158
4-(6-ethyl-7-methoxyquinolin-4-yl)oxy-N,2,3-trimethylaniline
CID 142073560
1-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-3-[4-(methylamino)phenyl]urea
CID 145278906
4-chloro-N-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-2-yl]-2-methoxybenzamide
CID 59813624
2,4-dichloro-N-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-2-yl]benzamide
CID 59813761
[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamic acid
CID 22936459
2-(6,7-dimethoxyquinolin-4-yl)oxy-5-methoxybenzoic acid
CID 23078521
[2-(6,7-dimethoxyquinolin-4-yl)oxy-4,5-dimethylphenyl]-phenylmethanone
CID 23156626

Frequently Asked Questions

What is the IUPAC name of S-(4-chloro-2-methylphenyl) N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]carbamothioate?
The IUPAC name of S-(4-chloro-2-methylphenyl) N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]carbamothioate (CID 58738986) is S-(4-chloro-2-methylphenyl) N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]carbamothioate.
What is the SMILES notation for S-(4-chloro-2-methylphenyl) N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]carbamothioate?
The canonical SMILES for S-(4-chloro-2-methylphenyl) N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]carbamothioate is COc1cc2nccc(Oc3ccc(NC(=O)Sc4ccc(Cl)cc4C)c(C)c3C)c2cc1OC.
What is the InChIKey of S-(4-chloro-2-methylphenyl) N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]carbamothioate?
The InChIKey is UDZNABDJVXFJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O4S/c1-15-12-18(28)6-9-26(15)35-27(31)30-20-7-8-22(17(3)16(20)2)34-23-10-11-29-21-14-25(33-5)24(32-4)13-19(21)23/h6-14H,1-5H3,(H,30,31).
What are the key properties of S-(4-chloro-2-methylphenyl) N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]carbamothioate?
S-(4-chloro-2-methylphenyl) N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]carbamothioate has a molecular weight of 509.03 g/mol, XLogP of 7.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-chloro-2-methylphenyl) N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]carbamothioate is sourced from PubChem (CID 58738986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).