2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid

C22H18N2O2S — CID 118902129

IUPAC2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESN#Cc1ccc(-c2cnccc2SCC2(CC(=O)O)CC2)c2ccccc12
InChIInChI=1S/C22H18N2O2S/c23-12-15-5-6-18(17-4-2-1-3-16(15)17)19-13-24-10-7-20(19)27-14-22(8-9-22)11-21(25)26/h1-7,10,13H,8-9,11,14H2,(H,25,26)
InChIKeyMJDVQWFWTWDIQH-UHFFFAOYSA-N
MW374.47 g/mol
LogP5.12
Rot. Bonds6

About 2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 118902129) has the molecular formula C22H18N2O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is 2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID118902129
Molecular FormulaC22H18N2O2S
Molecular Weight374.47 g/mol
Exact Mass374.11
IUPAC Name2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESN#Cc1ccc(-c2cnccc2SCC2(CC(=O)O)CC2)c2ccccc12
InChIInChI=1S/C22H18N2O2S/c23-12-15-5-6-18(17-4-2-1-3-16(15)17)19-13-24-10-7-20(19)27-14-22(8-9-22)11-21(25)26/h1-7,10,13H,8-9,11,14H2,(H,25,26)
InChIKeyMJDVQWFWTWDIQH-UHFFFAOYSA-N
XLogP5.12
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.47
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid (CID 118902129) is 2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid is N#Cc1ccc(-c2cnccc2SCC2(CC(=O)O)CC2)c2ccccc12.
What is the InChIKey of 2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is MJDVQWFWTWDIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2S/c23-12-15-5-6-18(17-4-2-1-3-16(15)17)19-13-24-10-7-20(19)27-14-22(8-9-22)11-21(25)26/h1-7,10,13H,8-9,11,14H2,(H,25,26).
What are the key properties of 2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 374.47 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 118902129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).