2-(4-methylphenyl)sulfanylethyl N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]carbamate

C29H30N2O5S — CID 58738988

IUPAC2-(4-methylphenyl)sulfanylethyl N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]carbamate
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)OCCSc4ccc(C)cc4)c(C)c3C)c2cc1OC
InChIInChI=1S/C29H30N2O5S/c1-18-6-8-21(9-7-18)37-15-14-35-29(32)31-23-10-11-25(20(3)19(23)2)36-26-12-13-30-24-17-28(34-5)27(33-4)16-22(24)26/h6-13,16-17H,14-15H2,1-5H3,(H,31,32)
InChIKeySHLZMEZTYCRTDM-UHFFFAOYSA-N
MW518.64 g/mol
LogP7.31
Rot. Bonds9

About 2-(4-methylphenyl)sulfanylethyl N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]carbamate

2-(4-methylphenyl)sulfanylethyl N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]carbamate (PubChem CID 58738988) has the molecular formula C29H30N2O5S and a molecular weight of 518.64 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanylethyl N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]carbamate.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanylethyl N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]carbamate
PubChem CID58738988
Molecular FormulaC29H30N2O5S
Molecular Weight518.64 g/mol
Exact Mass518.19
IUPAC Name2-(4-methylphenyl)sulfanylethyl N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]carbamate
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)OCCSc4ccc(C)cc4)c(C)c3C)c2cc1OC
InChIInChI=1S/C29H30N2O5S/c1-18-6-8-21(9-7-18)37-15-14-35-29(32)31-23-10-11-25(20(3)19(23)2)36-26-12-13-30-24-17-28(34-5)27(33-4)16-22(24)26/h6-13,16-17H,14-15H2,1-5H3,(H,31,32)
InChIKeySHLZMEZTYCRTDM-UHFFFAOYSA-N
XLogP7.31
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.64
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 23118586
S-(4-chloro-2-methylphenyl) N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]carbamothioate
CID 58738986
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
2-(6,7-dimethoxyquinolin-4-yl)oxy-5-methylaniline
CID 23078587
4-(6-ethyl-7-methoxyquinolin-4-yl)oxy-N,2,3-trimethylaniline
CID 142073560
4-[4-(cyclopropylcarbamoylamino)-2,3-dimethylphenoxy]-7-methoxyquinoline-6-carboxamide
CID 22936630
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(4-methylphenyl)pentane-2,4-dione
CID 58249515
1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-methylphenyl)urea
CID 141472646
[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamic acid
CID 22936459
2-(6,7-dimethoxyquinolin-4-yl)oxy-5-methoxybenzoic acid
CID 23078521
N-(4-methoxynaphthalen-1-yl)-4-(4-methylphenyl)sulfanylbutanamide
CID 8700318
1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-[(4-methylphenyl)methylsulfonyl]urea
CID 155539894

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfanylethyl N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]carbamate?
The IUPAC name of 2-(4-methylphenyl)sulfanylethyl N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]carbamate (CID 58738988) is 2-(4-methylphenyl)sulfanylethyl N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]carbamate.
What is the SMILES notation for 2-(4-methylphenyl)sulfanylethyl N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]carbamate?
The canonical SMILES for 2-(4-methylphenyl)sulfanylethyl N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]carbamate is COc1cc2nccc(Oc3ccc(NC(=O)OCCSc4ccc(C)cc4)c(C)c3C)c2cc1OC.
What is the InChIKey of 2-(4-methylphenyl)sulfanylethyl N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]carbamate?
The InChIKey is SHLZMEZTYCRTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O5S/c1-18-6-8-21(9-7-18)37-15-14-35-29(32)31-23-10-11-25(20(3)19(23)2)36-26-12-13-30-24-17-28(34-5)27(33-4)16-22(24)26/h6-13,16-17H,14-15H2,1-5H3,(H,31,32).
What are the key properties of 2-(4-methylphenyl)sulfanylethyl N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]carbamate?
2-(4-methylphenyl)sulfanylethyl N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]carbamate has a molecular weight of 518.64 g/mol, XLogP of 7.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanylethyl N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]carbamate is sourced from PubChem (CID 58738988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).