2-[[3-cyano-5-(dimethylcarbamoyl)-4-(furan-2-yl)-6-methyl-2-pyridinyl]sulfanyl]acetic acid

C16H15N3O4S — CID 2466736

IUPAC2-[[3-cyano-5-(dimethylcarbamoyl)-4-(furan-2-yl)-6-methyl-2-pyridinyl]sulfanyl]acetic acid
SMILESCc1nc(SCC(=O)O)c(C#N)c(-c2ccco2)c1C(=O)N(C)C
InChIInChI=1S/C16H15N3O4S/c1-9-13(16(22)19(2)3)14(11-5-4-6-23-11)10(7-17)15(18-9)24-8-12(20)21/h4-6H,8H2,1-3H3,(H,20,21)
InChIKeyNUBYKENDTGVHPV-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.40
Rot. Bonds5

About 2-[[3-cyano-5-(dimethylcarbamoyl)-4-(furan-2-yl)-6-methyl-2-pyridinyl]sulfanyl]acetic acid

2-[[3-cyano-5-(dimethylcarbamoyl)-4-(furan-2-yl)-6-methyl-2-pyridinyl]sulfanyl]acetic acid (PubChem CID 2466736) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is 2-[[3-cyano-5-(dimethylcarbamoyl)-4-(furan-2-yl)-6-methyl-2-pyridinyl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-cyano-5-(dimethylcarbamoyl)-4-(furan-2-yl)-6-methyl-2-pyridinyl]sulfanyl]acetic acid
PubChem CID2466736
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Name2-[[3-cyano-5-(dimethylcarbamoyl)-4-(furan-2-yl)-6-methyl-2-pyridinyl]sulfanyl]acetic acid
SMILESCc1nc(SCC(=O)O)c(C#N)c(-c2ccco2)c1C(=O)N(C)C
InChIInChI=1S/C16H15N3O4S/c1-9-13(16(22)19(2)3)14(11-5-4-6-23-11)10(7-17)15(18-9)24-8-12(20)21/h4-6H,8H2,1-3H3,(H,20,21)
InChIKeyNUBYKENDTGVHPV-UHFFFAOYSA-N
XLogP2.40
TPSA107.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-5-(dimethylcarbamoyl)-4-(furan-2-yl)-6-methyl-2-pyridinyl]sulfanyl]acetic acid?
The IUPAC name of 2-[[3-cyano-5-(dimethylcarbamoyl)-4-(furan-2-yl)-6-methyl-2-pyridinyl]sulfanyl]acetic acid (CID 2466736) is 2-[[3-cyano-5-(dimethylcarbamoyl)-4-(furan-2-yl)-6-methyl-2-pyridinyl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-cyano-5-(dimethylcarbamoyl)-4-(furan-2-yl)-6-methyl-2-pyridinyl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[3-cyano-5-(dimethylcarbamoyl)-4-(furan-2-yl)-6-methyl-2-pyridinyl]sulfanyl]acetic acid is Cc1nc(SCC(=O)O)c(C#N)c(-c2ccco2)c1C(=O)N(C)C.
What is the InChIKey of 2-[[3-cyano-5-(dimethylcarbamoyl)-4-(furan-2-yl)-6-methyl-2-pyridinyl]sulfanyl]acetic acid?
The InChIKey is NUBYKENDTGVHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-9-13(16(22)19(2)3)14(11-5-4-6-23-11)10(7-17)15(18-9)24-8-12(20)21/h4-6H,8H2,1-3H3,(H,20,21).
What are the key properties of 2-[[3-cyano-5-(dimethylcarbamoyl)-4-(furan-2-yl)-6-methyl-2-pyridinyl]sulfanyl]acetic acid?
2-[[3-cyano-5-(dimethylcarbamoyl)-4-(furan-2-yl)-6-methyl-2-pyridinyl]sulfanyl]acetic acid has a molecular weight of 345.38 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-5-(dimethylcarbamoyl)-4-(furan-2-yl)-6-methyl-2-pyridinyl]sulfanyl]acetic acid is sourced from PubChem (CID 2466736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).