methyl 6-chloro-4-[5-(hydroxymethyl)thiophen-2-yl]-2-[(4-methoxycarbonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylate

C25H20ClNO6S — CID 139995820

IUPACmethyl 6-chloro-4-[5-(hydroxymethyl)thiophen-2-yl]-2-[(4-methoxycarbonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylate
SMILESCOC(=O)c1ccc(Cn2c(C(=O)OC)c(-c3ccc(CO)s3)c3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C25H20ClNO6S/c1-32-24(30)15-5-3-14(4-6-15)12-27-22(25(31)33-2)21(20-10-8-17(13-28)34-20)19-11-16(26)7-9-18(19)23(27)29/h3-11,28H,12-13H2,1-2H3
InChIKeyLGETUWKIASPPDR-UHFFFAOYSA-N
MW497.96 g/mol
LogP4.50
Rot. Bonds6

About methyl 6-chloro-4-[5-(hydroxymethyl)thiophen-2-yl]-2-[(4-methoxycarbonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylate

methyl 6-chloro-4-[5-(hydroxymethyl)thiophen-2-yl]-2-[(4-methoxycarbonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylate (PubChem CID 139995820) has the molecular formula C25H20ClNO6S and a molecular weight of 497.96 g/mol. Its IUPAC name is methyl 6-chloro-4-[5-(hydroxymethyl)thiophen-2-yl]-2-[(4-methoxycarbonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-4-[5-(hydroxymethyl)thiophen-2-yl]-2-[(4-methoxycarbonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylate
PubChem CID139995820
Molecular FormulaC25H20ClNO6S
Molecular Weight497.96 g/mol
Exact Mass497.07
IUPAC Namemethyl 6-chloro-4-[5-(hydroxymethyl)thiophen-2-yl]-2-[(4-methoxycarbonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylate
SMILESCOC(=O)c1ccc(Cn2c(C(=O)OC)c(-c3ccc(CO)s3)c3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C25H20ClNO6S/c1-32-24(30)15-5-3-14(4-6-15)12-27-22(25(31)33-2)21(20-10-8-17(13-28)34-20)19-11-16(26)7-9-18(19)23(27)29/h3-11,28H,12-13H2,1-2H3
InChIKeyLGETUWKIASPPDR-UHFFFAOYSA-N
XLogP4.50
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.96
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-4-[5-(hydroxymethyl)thiophen-2-yl]-2-[(4-methoxycarbonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylate?
The IUPAC name of methyl 6-chloro-4-[5-(hydroxymethyl)thiophen-2-yl]-2-[(4-methoxycarbonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylate (CID 139995820) is methyl 6-chloro-4-[5-(hydroxymethyl)thiophen-2-yl]-2-[(4-methoxycarbonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-4-[5-(hydroxymethyl)thiophen-2-yl]-2-[(4-methoxycarbonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylate?
The canonical SMILES for methyl 6-chloro-4-[5-(hydroxymethyl)thiophen-2-yl]-2-[(4-methoxycarbonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylate is COC(=O)c1ccc(Cn2c(C(=O)OC)c(-c3ccc(CO)s3)c3cc(Cl)ccc3c2=O)cc1.
What is the InChIKey of methyl 6-chloro-4-[5-(hydroxymethyl)thiophen-2-yl]-2-[(4-methoxycarbonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylate?
The InChIKey is LGETUWKIASPPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO6S/c1-32-24(30)15-5-3-14(4-6-15)12-27-22(25(31)33-2)21(20-10-8-17(13-28)34-20)19-11-16(26)7-9-18(19)23(27)29/h3-11,28H,12-13H2,1-2H3.
What are the key properties of methyl 6-chloro-4-[5-(hydroxymethyl)thiophen-2-yl]-2-[(4-methoxycarbonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylate?
methyl 6-chloro-4-[5-(hydroxymethyl)thiophen-2-yl]-2-[(4-methoxycarbonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylate has a molecular weight of 497.96 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-4-[5-(hydroxymethyl)thiophen-2-yl]-2-[(4-methoxycarbonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylate is sourced from PubChem (CID 139995820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).