2-[[3-[1-(4-bromonaphthalen-1-yl)ethyl]-4-pyridinyl]sulfanyl]acetic acid;2-[[3-[1-(4-methylnaphthalen-1-yl)ethyl]-4-pyridinyl]sulfanyl]acetic acid

C39H35BrN2O4S2 — CID 175026988

IUPAC2-[[3-[1-(4-bromonaphthalen-1-yl)ethyl]-4-pyridinyl]sulfanyl]acetic acid;2-[[3-[1-(4-methylnaphthalen-1-yl)ethyl]-4-pyridinyl]sulfanyl]acetic acid
SMILESCC(c1cnccc1SCC(=O)O)c1ccc(Br)c2ccccc12.Cc1ccc(C(C)c2cnccc2SCC(=O)O)c2ccccc12
InChIInChI=1S/C20H19NO2S.C19H16BrNO2S/c1-13-7-8-16(17-6-4-3-5-15(13)17)14(2)18-11-21-10-9-19(18)24-12-20(22)23;1-12(16-10-21-9-8-18(16)24-11-19(22)23)13-6-7-17(20)15-5-3-2-4-14(13)15/h3-11,14H,12H2,1-2H3,(H,22,23);2-10,12H,11H2,1H3,(H,22,23)
InChIKeyNEYCFGAQCPWJDN-UHFFFAOYSA-N
MW739.76 g/mol
LogP10.20
Rot. Bonds10

About 2-[[3-[1-(4-bromonaphthalen-1-yl)ethyl]-4-pyridinyl]sulfanyl]acetic acid;2-[[3-[1-(4-methylnaphthalen-1-yl)ethyl]-4-pyridinyl]sulfanyl]acetic acid

2-[[3-[1-(4-bromonaphthalen-1-yl)ethyl]-4-pyridinyl]sulfanyl]acetic acid;2-[[3-[1-(4-methylnaphthalen-1-yl)ethyl]-4-pyridinyl]sulfanyl]acetic acid (PubChem CID 175026988) has the molecular formula C39H35BrN2O4S2 and a molecular weight of 739.76 g/mol. Its IUPAC name is 2-[[3-[1-(4-bromonaphthalen-1-yl)ethyl]-4-pyridinyl]sulfanyl]acetic acid;2-[[3-[1-(4-methylnaphthalen-1-yl)ethyl]-4-pyridinyl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-[1-(4-bromonaphthalen-1-yl)ethyl]-4-pyridinyl]sulfanyl]acetic acid;2-[[3-[1-(4-methylnaphthalen-1-yl)ethyl]-4-pyridinyl]sulfanyl]acetic acid
PubChem CID175026988
Molecular FormulaC39H35BrN2O4S2
Molecular Weight739.76 g/mol
Exact Mass738.12
IUPAC Name2-[[3-[1-(4-bromonaphthalen-1-yl)ethyl]-4-pyridinyl]sulfanyl]acetic acid;2-[[3-[1-(4-methylnaphthalen-1-yl)ethyl]-4-pyridinyl]sulfanyl]acetic acid
SMILESCC(c1cnccc1SCC(=O)O)c1ccc(Br)c2ccccc12.Cc1ccc(C(C)c2cnccc2SCC(=O)O)c2ccccc12
InChIInChI=1S/C20H19NO2S.C19H16BrNO2S/c1-13-7-8-16(17-6-4-3-5-15(13)17)14(2)18-11-21-10-9-19(18)24-12-20(22)23;1-12(16-10-21-9-8-18(16)24-11-19(22)23)13-6-7-17(20)15-5-3-2-4-14(13)15/h3-11,14H,12H2,1-2H3,(H,22,23);2-10,12H,11H2,1H3,(H,22,23)
InChIKeyNEYCFGAQCPWJDN-UHFFFAOYSA-N
XLogP10.20
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.76
LogP ≤ 510.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[3-[1-(4-bromonaphthalen-1-yl)ethyl]-4-pyridinyl]sulfanyl]acetic acid;2-[[3-[1-(4-methylnaphthalen-1-yl)ethyl]-4-pyridinyl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[(3-bromo-4-pyridinyl)sulfanyl]acetic acid
CID 104776610
2-[(3-cyano-4-pyridinyl)sulfanyl]acetic acid
CID 131036257
(2S)-2-(4-bromonaphthalen-1-yl)-2-hydroxyacetic acid
CID 131510376
(2R)-2-(4-bromonaphthalen-1-yl)-2-hydroxyacetic acid
CID 131393166
1-(4-methyl-3-pyridinyl)-3-phenylbutan-1-ol
CID 66273094
2-[[5-methyl-4-(4-methylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 58491085
2-methyl-3-(4-methyl-3-pyridinyl)butanoic acid
CID 81008054
1-(4-bromo-3-methylphenyl)-3-[(2R)-2-(1-methylindol-3-yl)-2-pyridin-3-ylethyl]urea
CID 92876063
2-[[5-bromo-4-(4-butan-2-ylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 139333780
2-[(3-amino-4-pyridinyl)sulfanyl]-N-[1-(2-methylphenyl)ethyl]acetamide
CID 43299539
1-(4-methyl-3-pyridinyl)-2-phenylethanol
CID 66273306
(3-bromo-4-methylphenyl)-(4-methylnaphthalen-1-yl)methanol
CID 81460126

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-(4-bromonaphthalen-1-yl)ethyl]-4-pyridinyl]sulfanyl]acetic acid;2-[[3-[1-(4-methylnaphthalen-1-yl)ethyl]-4-pyridinyl]sulfanyl]acetic acid?
The IUPAC name of 2-[[3-[1-(4-bromonaphthalen-1-yl)ethyl]-4-pyridinyl]sulfanyl]acetic acid;2-[[3-[1-(4-methylnaphthalen-1-yl)ethyl]-4-pyridinyl]sulfanyl]acetic acid (CID 175026988) is 2-[[3-[1-(4-bromonaphthalen-1-yl)ethyl]-4-pyridinyl]sulfanyl]acetic acid;2-[[3-[1-(4-methylnaphthalen-1-yl)ethyl]-4-pyridinyl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-[1-(4-bromonaphthalen-1-yl)ethyl]-4-pyridinyl]sulfanyl]acetic acid;2-[[3-[1-(4-methylnaphthalen-1-yl)ethyl]-4-pyridinyl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[3-[1-(4-bromonaphthalen-1-yl)ethyl]-4-pyridinyl]sulfanyl]acetic acid;2-[[3-[1-(4-methylnaphthalen-1-yl)ethyl]-4-pyridinyl]sulfanyl]acetic acid is CC(c1cnccc1SCC(=O)O)c1ccc(Br)c2ccccc12.Cc1ccc(C(C)c2cnccc2SCC(=O)O)c2ccccc12.
What is the InChIKey of 2-[[3-[1-(4-bromonaphthalen-1-yl)ethyl]-4-pyridinyl]sulfanyl]acetic acid;2-[[3-[1-(4-methylnaphthalen-1-yl)ethyl]-4-pyridinyl]sulfanyl]acetic acid?
The InChIKey is NEYCFGAQCPWJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2S.C19H16BrNO2S/c1-13-7-8-16(17-6-4-3-5-15(13)17)14(2)18-11-21-10-9-19(18)24-12-20(22)23;1-12(16-10-21-9-8-18(16)24-11-19(22)23)13-6-7-17(20)15-5-3-2-4-14(13)15/h3-11,14H,12H2,1-2H3,(H,22,23);2-10,12H,11H2,1H3,(H,22,23).
What are the key properties of 2-[[3-[1-(4-bromonaphthalen-1-yl)ethyl]-4-pyridinyl]sulfanyl]acetic acid;2-[[3-[1-(4-methylnaphthalen-1-yl)ethyl]-4-pyridinyl]sulfanyl]acetic acid?
2-[[3-[1-(4-bromonaphthalen-1-yl)ethyl]-4-pyridinyl]sulfanyl]acetic acid;2-[[3-[1-(4-methylnaphthalen-1-yl)ethyl]-4-pyridinyl]sulfanyl]acetic acid has a molecular weight of 739.76 g/mol, XLogP of 10.20, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[1-(4-bromonaphthalen-1-yl)ethyl]-4-pyridinyl]sulfanyl]acetic acid;2-[[3-[1-(4-methylnaphthalen-1-yl)ethyl]-4-pyridinyl]sulfanyl]acetic acid is sourced from PubChem (CID 175026988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).