2-[bis[(4-methoxyphenyl)methyl]amino]-3-chloroquinoline-7-thiol

C25H23ClN2O2S — CID 138688085

IUPAC2-[bis[(4-methoxyphenyl)methyl]amino]-3-chloroquinoline-7-thiol
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc3cc(S)ccc3cc2Cl)cc1
InChIInChI=1S/C25H23ClN2O2S/c1-29-20-8-3-17(4-9-20)15-28(16-18-5-10-21(30-2)11-6-18)25-23(26)13-19-7-12-22(31)14-24(19)27-25/h3-14,31H,15-16H2,1-2H3
InChIKeyIASPXNPMKJMVRK-UHFFFAOYSA-N
MW450.99 g/mol
LogP6.40
Rot. Bonds7

About 2-[bis[(4-methoxyphenyl)methyl]amino]-3-chloroquinoline-7-thiol

2-[bis[(4-methoxyphenyl)methyl]amino]-3-chloroquinoline-7-thiol (PubChem CID 138688085) has the molecular formula C25H23ClN2O2S and a molecular weight of 450.99 g/mol. Its IUPAC name is 2-[bis[(4-methoxyphenyl)methyl]amino]-3-chloroquinoline-7-thiol.

Molecular Properties

Compound Name2-[bis[(4-methoxyphenyl)methyl]amino]-3-chloroquinoline-7-thiol
PubChem CID138688085
Molecular FormulaC25H23ClN2O2S
Molecular Weight450.99 g/mol
Exact Mass450.12
IUPAC Name2-[bis[(4-methoxyphenyl)methyl]amino]-3-chloroquinoline-7-thiol
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc3cc(S)ccc3cc2Cl)cc1
InChIInChI=1S/C25H23ClN2O2S/c1-29-20-8-3-17(4-9-20)15-28(16-18-5-10-21(30-2)11-6-18)25-23(26)13-19-7-12-22(31)14-24(19)27-25/h3-14,31H,15-16H2,1-2H3
InChIKeyIASPXNPMKJMVRK-UHFFFAOYSA-N
XLogP6.40
TPSA34.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.99
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-N,1-N,4-N,4-N-tetrakis[(4-methoxyphenyl)methyl]benzene-1,4-diamine
CID 21254489
N-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-1-(4-ethylphenyl)-N-methylmethanamine
CID 16567666
N-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-N-methyl-1-(4-methylphenyl)methanamine
CID 16567687
2-chloro-N,N-bis[(4-methoxyphenyl)methyl]-6-methylthieno[2,3-b]pyrazin-3-amine
CID 172629555
6-chloro-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine
CID 59548404
3,5-dichloro-6-N-[(4-methoxyphenyl)methyl]-6-N-methylpyridine-2,6-diamine
CID 102756549
3-methoxyquinoline-7-thiol
CID 163480444
5-bromo-4-chloro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 147051492
4-bromo-3-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-6-methylpyridin-2-amine
CID 170357029
6-chloro-2-N-[(2,4-dimethoxyphenyl)methyl]-2-N-[(4-methoxyphenyl)methyl]pyridine-2,3,4-triamine
CID 155034444
4-chloro-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine
CID 59548209
3-bromo-5-chloro-N,N-bis[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)aniline
CID 170907615

Frequently Asked Questions

What is the IUPAC name of 2-[bis[(4-methoxyphenyl)methyl]amino]-3-chloroquinoline-7-thiol?
The IUPAC name of 2-[bis[(4-methoxyphenyl)methyl]amino]-3-chloroquinoline-7-thiol (CID 138688085) is 2-[bis[(4-methoxyphenyl)methyl]amino]-3-chloroquinoline-7-thiol.
What is the SMILES notation for 2-[bis[(4-methoxyphenyl)methyl]amino]-3-chloroquinoline-7-thiol?
The canonical SMILES for 2-[bis[(4-methoxyphenyl)methyl]amino]-3-chloroquinoline-7-thiol is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc3cc(S)ccc3cc2Cl)cc1.
What is the InChIKey of 2-[bis[(4-methoxyphenyl)methyl]amino]-3-chloroquinoline-7-thiol?
The InChIKey is IASPXNPMKJMVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O2S/c1-29-20-8-3-17(4-9-20)15-28(16-18-5-10-21(30-2)11-6-18)25-23(26)13-19-7-12-22(31)14-24(19)27-25/h3-14,31H,15-16H2,1-2H3.
What are the key properties of 2-[bis[(4-methoxyphenyl)methyl]amino]-3-chloroquinoline-7-thiol?
2-[bis[(4-methoxyphenyl)methyl]amino]-3-chloroquinoline-7-thiol has a molecular weight of 450.99 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[(4-methoxyphenyl)methyl]amino]-3-chloroquinoline-7-thiol is sourced from PubChem (CID 138688085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).