methyl 5-[6-amino-3-(3-chlorophenyl)-1,2-dihydropyridin-5-yl]-3-[1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate

C25H22Cl2N2O3S — CID 143587377

IUPACmethyl 5-[6-amino-3-(3-chlorophenyl)-1,2-dihydropyridin-5-yl]-3-[1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C2=C(N)NCC(c3cccc(Cl)c3)=C2)cc1OC(C)c1ccccc1Cl
InChIInChI=1S/C25H22Cl2N2O3S/c1-14(18-8-3-4-9-20(18)27)32-21-12-22(33-23(21)25(30)31-2)19-11-16(13-29-24(19)28)15-6-5-7-17(26)10-15/h3-12,14,29H,13,28H2,1-2H3
InChIKeyIODWGJUXGSFEPN-UHFFFAOYSA-N
MW501.44 g/mol
LogP6.30
Rot. Bonds6

About methyl 5-[6-amino-3-(3-chlorophenyl)-1,2-dihydropyridin-5-yl]-3-[1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate

methyl 5-[6-amino-3-(3-chlorophenyl)-1,2-dihydropyridin-5-yl]-3-[1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate (PubChem CID 143587377) has the molecular formula C25H22Cl2N2O3S and a molecular weight of 501.44 g/mol. Its IUPAC name is methyl 5-[6-amino-3-(3-chlorophenyl)-1,2-dihydropyridin-5-yl]-3-[1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[6-amino-3-(3-chlorophenyl)-1,2-dihydropyridin-5-yl]-3-[1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate
PubChem CID143587377
Molecular FormulaC25H22Cl2N2O3S
Molecular Weight501.44 g/mol
Exact Mass500.07
IUPAC Namemethyl 5-[6-amino-3-(3-chlorophenyl)-1,2-dihydropyridin-5-yl]-3-[1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C2=C(N)NCC(c3cccc(Cl)c3)=C2)cc1OC(C)c1ccccc1Cl
InChIInChI=1S/C25H22Cl2N2O3S/c1-14(18-8-3-4-9-20(18)27)32-21-12-22(33-23(21)25(30)31-2)19-11-16(13-29-24(19)28)15-6-5-7-17(26)10-15/h3-12,14,29H,13,28H2,1-2H3
InChIKeyIODWGJUXGSFEPN-UHFFFAOYSA-N
XLogP6.30
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.44
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-amino-3-(3-chlorophenyl)-1,2-dihydropyridin-5-yl]-3-[1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[6-amino-3-(3-chlorophenyl)-1,2-dihydropyridin-5-yl]-3-[1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate (CID 143587377) is methyl 5-[6-amino-3-(3-chlorophenyl)-1,2-dihydropyridin-5-yl]-3-[1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[6-amino-3-(3-chlorophenyl)-1,2-dihydropyridin-5-yl]-3-[1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[6-amino-3-(3-chlorophenyl)-1,2-dihydropyridin-5-yl]-3-[1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate is COC(=O)c1sc(C2=C(N)NCC(c3cccc(Cl)c3)=C2)cc1OC(C)c1ccccc1Cl.
What is the InChIKey of methyl 5-[6-amino-3-(3-chlorophenyl)-1,2-dihydropyridin-5-yl]-3-[1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate?
The InChIKey is IODWGJUXGSFEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N2O3S/c1-14(18-8-3-4-9-20(18)27)32-21-12-22(33-23(21)25(30)31-2)19-11-16(13-29-24(19)28)15-6-5-7-17(26)10-15/h3-12,14,29H,13,28H2,1-2H3.
What are the key properties of methyl 5-[6-amino-3-(3-chlorophenyl)-1,2-dihydropyridin-5-yl]-3-[1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate?
methyl 5-[6-amino-3-(3-chlorophenyl)-1,2-dihydropyridin-5-yl]-3-[1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate has a molecular weight of 501.44 g/mol, XLogP of 6.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[6-amino-3-(3-chlorophenyl)-1,2-dihydropyridin-5-yl]-3-[1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate is sourced from PubChem (CID 143587377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).