4-[[3-[(4-cyanonaphthalen-1-yl)-methylamino]-4-pyridinyl]sulfanylmethyl]-3-methoxybenzoate

C26H20N3O3S- — CID 172638162

IUPAC4-[[3-[(4-cyanonaphthalen-1-yl)-methylamino]-4-pyridinyl]sulfanylmethyl]-3-methoxybenzoate
SMILESCOc1cc(C(=O)[O-])ccc1CSc1ccncc1N(C)c1ccc(C#N)c2ccccc12
InChIInChI=1S/C26H21N3O3S/c1-29(22-10-9-18(14-27)20-5-3-4-6-21(20)22)23-15-28-12-11-25(23)33-16-19-8-7-17(26(30)31)13-24(19)32-2/h3-13,15H,16H2,1-2H3,(H,30,31)/p-1
InChIKeyYYIFDEZXAMOORV-UHFFFAOYSA-M
MW454.53 g/mol
LogP4.54
Rot. Bonds7

About 4-[[3-[(4-cyanonaphthalen-1-yl)-methylamino]-4-pyridinyl]sulfanylmethyl]-3-methoxybenzoate

4-[[3-[(4-cyanonaphthalen-1-yl)-methylamino]-4-pyridinyl]sulfanylmethyl]-3-methoxybenzoate (PubChem CID 172638162) has the molecular formula C26H20N3O3S- and a molecular weight of 454.53 g/mol. Its IUPAC name is 4-[[3-[(4-cyanonaphthalen-1-yl)-methylamino]-4-pyridinyl]sulfanylmethyl]-3-methoxybenzoate.

Molecular Properties

Compound Name4-[[3-[(4-cyanonaphthalen-1-yl)-methylamino]-4-pyridinyl]sulfanylmethyl]-3-methoxybenzoate
PubChem CID172638162
Molecular FormulaC26H20N3O3S-
Molecular Weight454.53 g/mol
Exact Mass454.12
IUPAC Name4-[[3-[(4-cyanonaphthalen-1-yl)-methylamino]-4-pyridinyl]sulfanylmethyl]-3-methoxybenzoate
SMILESCOc1cc(C(=O)[O-])ccc1CSc1ccncc1N(C)c1ccc(C#N)c2ccccc12
InChIInChI=1S/C26H21N3O3S/c1-29(22-10-9-18(14-27)20-5-3-4-6-21(20)22)23-15-28-12-11-25(23)33-16-19-8-7-17(26(30)31)13-24(19)32-2/h3-13,15H,16H2,1-2H3,(H,30,31)/p-1
InChIKeyYYIFDEZXAMOORV-UHFFFAOYSA-M
XLogP4.54
TPSA89.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-cyanonaphthalen-1-yl)-methylamino]-4-pyridinyl]sulfanylmethyl]-3-methoxybenzoate?
The IUPAC name of 4-[[3-[(4-cyanonaphthalen-1-yl)-methylamino]-4-pyridinyl]sulfanylmethyl]-3-methoxybenzoate (CID 172638162) is 4-[[3-[(4-cyanonaphthalen-1-yl)-methylamino]-4-pyridinyl]sulfanylmethyl]-3-methoxybenzoate.
What is the SMILES notation for 4-[[3-[(4-cyanonaphthalen-1-yl)-methylamino]-4-pyridinyl]sulfanylmethyl]-3-methoxybenzoate?
The canonical SMILES for 4-[[3-[(4-cyanonaphthalen-1-yl)-methylamino]-4-pyridinyl]sulfanylmethyl]-3-methoxybenzoate is COc1cc(C(=O)[O-])ccc1CSc1ccncc1N(C)c1ccc(C#N)c2ccccc12.
What is the InChIKey of 4-[[3-[(4-cyanonaphthalen-1-yl)-methylamino]-4-pyridinyl]sulfanylmethyl]-3-methoxybenzoate?
The InChIKey is YYIFDEZXAMOORV-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H21N3O3S/c1-29(22-10-9-18(14-27)20-5-3-4-6-21(20)22)23-15-28-12-11-25(23)33-16-19-8-7-17(26(30)31)13-24(19)32-2/h3-13,15H,16H2,1-2H3,(H,30,31)/p-1.
What are the key properties of 4-[[3-[(4-cyanonaphthalen-1-yl)-methylamino]-4-pyridinyl]sulfanylmethyl]-3-methoxybenzoate?
4-[[3-[(4-cyanonaphthalen-1-yl)-methylamino]-4-pyridinyl]sulfanylmethyl]-3-methoxybenzoate has a molecular weight of 454.53 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-cyanonaphthalen-1-yl)-methylamino]-4-pyridinyl]sulfanylmethyl]-3-methoxybenzoate is sourced from PubChem (CID 172638162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).