1-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanylcyclobutane-1-carboxylic acid

C20H15N3O2S — CID 70650356

IUPAC1-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanylcyclobutane-1-carboxylic acid
SMILESN#Cc1ccc(-c2ncncc2SC2(C(=O)O)CCC2)c2ccccc12
InChIInChI=1S/C20H15N3O2S/c21-10-13-6-7-16(15-5-2-1-4-14(13)15)18-17(11-22-12-23-18)26-20(19(24)25)8-3-9-20/h1-2,4-7,11-12H,3,8-9H2,(H,24,25)
InChIKeyLNCLVSVRZKZSCD-UHFFFAOYSA-N
MW361.43 g/mol
LogP4.27
Rot. Bonds4

About 1-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanylcyclobutane-1-carboxylic acid

1-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanylcyclobutane-1-carboxylic acid (PubChem CID 70650356) has the molecular formula C20H15N3O2S and a molecular weight of 361.43 g/mol. Its IUPAC name is 1-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanylcyclobutane-1-carboxylic acid
PubChem CID70650356
Molecular FormulaC20H15N3O2S
Molecular Weight361.43 g/mol
Exact Mass361.09
IUPAC Name1-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanylcyclobutane-1-carboxylic acid
SMILESN#Cc1ccc(-c2ncncc2SC2(C(=O)O)CCC2)c2ccccc12
InChIInChI=1S/C20H15N3O2S/c21-10-13-6-7-16(15-5-2-1-4-14(13)15)18-17(11-22-12-23-18)26-20(19(24)25)8-3-9-20/h1-2,4-7,11-12H,3,8-9H2,(H,24,25)
InChIKeyLNCLVSVRZKZSCD-UHFFFAOYSA-N
XLogP4.27
TPSA86.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanylcyclobutane-1-carboxylic acid (CID 70650356) is 1-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanylcyclobutane-1-carboxylic acid is N#Cc1ccc(-c2ncncc2SC2(C(=O)O)CCC2)c2ccccc12.
What is the InChIKey of 1-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanylcyclobutane-1-carboxylic acid?
The InChIKey is LNCLVSVRZKZSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2S/c21-10-13-6-7-16(15-5-2-1-4-14(13)15)18-17(11-22-12-23-18)26-20(19(24)25)8-3-9-20/h1-2,4-7,11-12H,3,8-9H2,(H,24,25).
What are the key properties of 1-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanylcyclobutane-1-carboxylic acid?
1-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanylcyclobutane-1-carboxylic acid has a molecular weight of 361.43 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 70650356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).