3-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-[3-(hydroxymethyl)phenyl]methyl]sulfanyl-N,N-dimethylpropanamide

C29H29ClN2O3S — CID 19767926

IUPAC3-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-[3-(hydroxymethyl)phenyl]methyl]sulfanyl-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCSC(c1cccc(CO)c1)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C29H29ClN2O3S/c1-32(2)28(34)13-14-36-29(22-6-3-5-20(15-22)18-33)23-7-4-8-26(16-23)35-19-25-12-10-21-9-11-24(30)17-27(21)31-25/h3-12,15-17,29,33H,13-14,18-19H2,1-2H3
InChIKeyMEQHBGVFVVFZJN-UHFFFAOYSA-N
MW521.08 g/mol
LogP6.26
Rot. Bonds10

About 3-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-[3-(hydroxymethyl)phenyl]methyl]sulfanyl-N,N-dimethylpropanamide

3-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-[3-(hydroxymethyl)phenyl]methyl]sulfanyl-N,N-dimethylpropanamide (PubChem CID 19767926) has the molecular formula C29H29ClN2O3S and a molecular weight of 521.08 g/mol. Its IUPAC name is 3-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-[3-(hydroxymethyl)phenyl]methyl]sulfanyl-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-[3-(hydroxymethyl)phenyl]methyl]sulfanyl-N,N-dimethylpropanamide
PubChem CID19767926
Molecular FormulaC29H29ClN2O3S
Molecular Weight521.08 g/mol
Exact Mass520.16
IUPAC Name3-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-[3-(hydroxymethyl)phenyl]methyl]sulfanyl-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCSC(c1cccc(CO)c1)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C29H29ClN2O3S/c1-32(2)28(34)13-14-36-29(22-6-3-5-20(15-22)18-33)23-7-4-8-26(16-23)35-19-25-12-10-21-9-11-24(30)17-27(21)31-25/h3-12,15-17,29,33H,13-14,18-19H2,1-2H3
InChIKeyMEQHBGVFVVFZJN-UHFFFAOYSA-N
XLogP6.26
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.08
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-[3-(hydroxymethyl)phenyl]methyl]sulfanyl-N,N-dimethylpropanamide?
The IUPAC name of 3-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-[3-(hydroxymethyl)phenyl]methyl]sulfanyl-N,N-dimethylpropanamide (CID 19767926) is 3-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-[3-(hydroxymethyl)phenyl]methyl]sulfanyl-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-[3-(hydroxymethyl)phenyl]methyl]sulfanyl-N,N-dimethylpropanamide?
The canonical SMILES for 3-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-[3-(hydroxymethyl)phenyl]methyl]sulfanyl-N,N-dimethylpropanamide is CN(C)C(=O)CCSC(c1cccc(CO)c1)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1.
What is the InChIKey of 3-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-[3-(hydroxymethyl)phenyl]methyl]sulfanyl-N,N-dimethylpropanamide?
The InChIKey is MEQHBGVFVVFZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN2O3S/c1-32(2)28(34)13-14-36-29(22-6-3-5-20(15-22)18-33)23-7-4-8-26(16-23)35-19-25-12-10-21-9-11-24(30)17-27(21)31-25/h3-12,15-17,29,33H,13-14,18-19H2,1-2H3.
What are the key properties of 3-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-[3-(hydroxymethyl)phenyl]methyl]sulfanyl-N,N-dimethylpropanamide?
3-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-[3-(hydroxymethyl)phenyl]methyl]sulfanyl-N,N-dimethylpropanamide has a molecular weight of 521.08 g/mol, XLogP of 6.26, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-[3-(hydroxymethyl)phenyl]methyl]sulfanyl-N,N-dimethylpropanamide is sourced from PubChem (CID 19767926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).