2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-2-methylpyrrolo[3,2-c]pyridin-1-yl]acetic acid

C20H18F2N2O4S — CID 138662361

IUPAC2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-2-methylpyrrolo[3,2-c]pyridin-1-yl]acetic acid
SMILESCc1c(Cc2ccc3c(c2)C(F)(F)CCS3(=O)=O)c2cnccc2n1CC(=O)O
InChIInChI=1S/C20H18F2N2O4S/c1-12-14(15-10-23-6-4-17(15)24(12)11-19(25)26)8-13-2-3-18-16(9-13)20(21,22)5-7-29(18,27)28/h2-4,6,9-10H,5,7-8,11H2,1H3,(H,25,26)
InChIKeyRRGBYOLYPQKCTN-UHFFFAOYSA-N
MW420.44 g/mol
LogP3.29
Rot. Bonds4

About 2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-2-methylpyrrolo[3,2-c]pyridin-1-yl]acetic acid

2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-2-methylpyrrolo[3,2-c]pyridin-1-yl]acetic acid (PubChem CID 138662361) has the molecular formula C20H18F2N2O4S and a molecular weight of 420.44 g/mol. Its IUPAC name is 2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-2-methylpyrrolo[3,2-c]pyridin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-2-methylpyrrolo[3,2-c]pyridin-1-yl]acetic acid
PubChem CID138662361
Molecular FormulaC20H18F2N2O4S
Molecular Weight420.44 g/mol
Exact Mass420.10
IUPAC Name2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-2-methylpyrrolo[3,2-c]pyridin-1-yl]acetic acid
SMILESCc1c(Cc2ccc3c(c2)C(F)(F)CCS3(=O)=O)c2cnccc2n1CC(=O)O
InChIInChI=1S/C20H18F2N2O4S/c1-12-14(15-10-23-6-4-17(15)24(12)11-19(25)26)8-13-2-3-18-16(9-13)20(21,22)5-7-29(18,27)28/h2-4,6,9-10H,5,7-8,11H2,1H3,(H,25,26)
InChIKeyRRGBYOLYPQKCTN-UHFFFAOYSA-N
XLogP3.29
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-2-methylpyrrolo[3,2-c]pyridin-1-yl]acetic acid?
The IUPAC name of 2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-2-methylpyrrolo[3,2-c]pyridin-1-yl]acetic acid (CID 138662361) is 2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-2-methylpyrrolo[3,2-c]pyridin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-2-methylpyrrolo[3,2-c]pyridin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-2-methylpyrrolo[3,2-c]pyridin-1-yl]acetic acid is Cc1c(Cc2ccc3c(c2)C(F)(F)CCS3(=O)=O)c2cnccc2n1CC(=O)O.
What is the InChIKey of 2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-2-methylpyrrolo[3,2-c]pyridin-1-yl]acetic acid?
The InChIKey is RRGBYOLYPQKCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O4S/c1-12-14(15-10-23-6-4-17(15)24(12)11-19(25)26)8-13-2-3-18-16(9-13)20(21,22)5-7-29(18,27)28/h2-4,6,9-10H,5,7-8,11H2,1H3,(H,25,26).
What are the key properties of 2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-2-methylpyrrolo[3,2-c]pyridin-1-yl]acetic acid?
2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-2-methylpyrrolo[3,2-c]pyridin-1-yl]acetic acid has a molecular weight of 420.44 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-2-methylpyrrolo[3,2-c]pyridin-1-yl]acetic acid is sourced from PubChem (CID 138662361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).