[4-[5-[amino-(2-methoxyphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] thiophene-2-carboxylate

C32H32N2O4S — CID 66989987

IUPAC[4-[5-[amino-(2-methoxyphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] thiophene-2-carboxylate
SMILESCOc1cc(OC(=O)c2cccs2)ccc1-c1ccc2c(c1C(N)c1ccccc1OC)C(C)=CC(C)(C)N2
InChIInChI=1S/C32H32N2O4S/c1-19-18-32(2,3)34-24-15-14-22(29(28(19)24)30(33)23-9-6-7-10-25(23)36-4)21-13-12-20(17-26(21)37-5)38-31(35)27-11-8-16-39-27/h6-18,30,34H,33H2,1-5H3
InChIKeyOUTQQXJMYPYNRZ-UHFFFAOYSA-N
MW540.69 g/mol
LogP7.31
Rot. Bonds7

About [4-[5-[amino-(2-methoxyphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] thiophene-2-carboxylate

[4-[5-[amino-(2-methoxyphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] thiophene-2-carboxylate (PubChem CID 66989987) has the molecular formula C32H32N2O4S and a molecular weight of 540.69 g/mol. Its IUPAC name is [4-[5-[amino-(2-methoxyphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[5-[amino-(2-methoxyphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] thiophene-2-carboxylate
PubChem CID66989987
Molecular FormulaC32H32N2O4S
Molecular Weight540.69 g/mol
Exact Mass540.21
IUPAC Name[4-[5-[amino-(2-methoxyphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] thiophene-2-carboxylate
SMILESCOc1cc(OC(=O)c2cccs2)ccc1-c1ccc2c(c1C(N)c1ccccc1OC)C(C)=CC(C)(C)N2
InChIInChI=1S/C32H32N2O4S/c1-19-18-32(2,3)34-24-15-14-22(29(28(19)24)30(33)23-9-6-7-10-25(23)36-4)21-13-12-20(17-26(21)37-5)38-31(35)27-11-8-16-39-27/h6-18,30,34H,33H2,1-5H3
InChIKeyOUTQQXJMYPYNRZ-UHFFFAOYSA-N
XLogP7.31
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.69
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[amino-(2-methoxyphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[5-[amino-(2-methoxyphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] thiophene-2-carboxylate (CID 66989987) is [4-[5-[amino-(2-methoxyphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[5-[amino-(2-methoxyphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[5-[amino-(2-methoxyphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] thiophene-2-carboxylate is COc1cc(OC(=O)c2cccs2)ccc1-c1ccc2c(c1C(N)c1ccccc1OC)C(C)=CC(C)(C)N2.
What is the InChIKey of [4-[5-[amino-(2-methoxyphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] thiophene-2-carboxylate?
The InChIKey is OUTQQXJMYPYNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O4S/c1-19-18-32(2,3)34-24-15-14-22(29(28(19)24)30(33)23-9-6-7-10-25(23)36-4)21-13-12-20(17-26(21)37-5)38-31(35)27-11-8-16-39-27/h6-18,30,34H,33H2,1-5H3.
What are the key properties of [4-[5-[amino-(2-methoxyphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] thiophene-2-carboxylate?
[4-[5-[amino-(2-methoxyphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] thiophene-2-carboxylate has a molecular weight of 540.69 g/mol, XLogP of 7.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[amino-(2-methoxyphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] thiophene-2-carboxylate is sourced from PubChem (CID 66989987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).