7-chloro-1-[5-[(4-chloropyrimidin-5-yl)-hydroxymethyl]-2-methylthiophen-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C20H17Cl2N3O3S — CID 118628992

IUPAC7-chloro-1-[5-[(4-chloropyrimidin-5-yl)-hydroxymethyl]-2-methylthiophen-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCc1sc(C(O)c2cncnc2Cl)cc1C1c2cc(Cl)ccc2CCN1C(=O)O
InChIInChI=1S/C20H17Cl2N3O3S/c1-10-13(7-16(29-10)18(26)15-8-23-9-24-19(15)22)17-14-6-12(21)3-2-11(14)4-5-25(17)20(27)28/h2-3,6-9,17-18,26H,4-5H2,1H3,(H,27,28)
InChIKeyFBHSQDKWWWGRDF-UHFFFAOYSA-N
MW450.35 g/mol
LogP4.86
Rot. Bonds3

About 7-chloro-1-[5-[(4-chloropyrimidin-5-yl)-hydroxymethyl]-2-methylthiophen-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

7-chloro-1-[5-[(4-chloropyrimidin-5-yl)-hydroxymethyl]-2-methylthiophen-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 118628992) has the molecular formula C20H17Cl2N3O3S and a molecular weight of 450.35 g/mol. Its IUPAC name is 7-chloro-1-[5-[(4-chloropyrimidin-5-yl)-hydroxymethyl]-2-methylthiophen-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name7-chloro-1-[5-[(4-chloropyrimidin-5-yl)-hydroxymethyl]-2-methylthiophen-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID118628992
Molecular FormulaC20H17Cl2N3O3S
Molecular Weight450.35 g/mol
Exact Mass449.04
IUPAC Name7-chloro-1-[5-[(4-chloropyrimidin-5-yl)-hydroxymethyl]-2-methylthiophen-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCc1sc(C(O)c2cncnc2Cl)cc1C1c2cc(Cl)ccc2CCN1C(=O)O
InChIInChI=1S/C20H17Cl2N3O3S/c1-10-13(7-16(29-10)18(26)15-8-23-9-24-19(15)22)17-14-6-12(21)3-2-11(14)4-5-25(17)20(27)28/h2-3,6-9,17-18,26H,4-5H2,1H3,(H,27,28)
InChIKeyFBHSQDKWWWGRDF-UHFFFAOYSA-N
XLogP4.86
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.35
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-[5-[(4-chloropyrimidin-5-yl)-hydroxymethyl]-2-methylthiophen-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 7-chloro-1-[5-[(4-chloropyrimidin-5-yl)-hydroxymethyl]-2-methylthiophen-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 118628992) is 7-chloro-1-[5-[(4-chloropyrimidin-5-yl)-hydroxymethyl]-2-methylthiophen-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 7-chloro-1-[5-[(4-chloropyrimidin-5-yl)-hydroxymethyl]-2-methylthiophen-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 7-chloro-1-[5-[(4-chloropyrimidin-5-yl)-hydroxymethyl]-2-methylthiophen-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is Cc1sc(C(O)c2cncnc2Cl)cc1C1c2cc(Cl)ccc2CCN1C(=O)O.
What is the InChIKey of 7-chloro-1-[5-[(4-chloropyrimidin-5-yl)-hydroxymethyl]-2-methylthiophen-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is FBHSQDKWWWGRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O3S/c1-10-13(7-16(29-10)18(26)15-8-23-9-24-19(15)22)17-14-6-12(21)3-2-11(14)4-5-25(17)20(27)28/h2-3,6-9,17-18,26H,4-5H2,1H3,(H,27,28).
What are the key properties of 7-chloro-1-[5-[(4-chloropyrimidin-5-yl)-hydroxymethyl]-2-methylthiophen-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
7-chloro-1-[5-[(4-chloropyrimidin-5-yl)-hydroxymethyl]-2-methylthiophen-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 450.35 g/mol, XLogP of 4.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-[5-[(4-chloropyrimidin-5-yl)-hydroxymethyl]-2-methylthiophen-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 118628992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).