ethyl 2-[2-(4-chlorobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)-5-(naphthalen-1-ylmethylsulfanyl)thiophen-3-yl]acetate

C32H27ClNO3S2+ — CID 11479536

IUPACethyl 2-[2-(4-chlorobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)-5-(naphthalen-1-ylmethylsulfanyl)thiophen-3-yl]acetate
SMILESCCOC(=O)Cc1c(C(=O)c2ccc(Cl)cc2)sc(SCc2cccc3ccccc23)c1-[n+]1ccc(C)cc1
InChIInChI=1S/C32H27ClNO3S2/c1-3-37-28(35)19-27-29(34-17-15-21(2)16-18-34)32(39-31(27)30(36)23-11-13-25(33)14-12-23)38-20-24-9-6-8-22-7-4-5-10-26(22)24/h4-18H,3,19-20H2,1-2H3/q+1
InChIKeyXAGAKWXIPVCDIM-UHFFFAOYSA-N
MW573.16 g/mol
LogP7.77
Rot. Bonds9

About ethyl 2-[2-(4-chlorobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)-5-(naphthalen-1-ylmethylsulfanyl)thiophen-3-yl]acetate

ethyl 2-[2-(4-chlorobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)-5-(naphthalen-1-ylmethylsulfanyl)thiophen-3-yl]acetate (PubChem CID 11479536) has the molecular formula C32H27ClNO3S2+ and a molecular weight of 573.16 g/mol. Its IUPAC name is ethyl 2-[2-(4-chlorobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)-5-(naphthalen-1-ylmethylsulfanyl)thiophen-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-chlorobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)-5-(naphthalen-1-ylmethylsulfanyl)thiophen-3-yl]acetate
PubChem CID11479536
Molecular FormulaC32H27ClNO3S2+
Molecular Weight573.16 g/mol
Exact Mass572.11
IUPAC Nameethyl 2-[2-(4-chlorobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)-5-(naphthalen-1-ylmethylsulfanyl)thiophen-3-yl]acetate
SMILESCCOC(=O)Cc1c(C(=O)c2ccc(Cl)cc2)sc(SCc2cccc3ccccc23)c1-[n+]1ccc(C)cc1
InChIInChI=1S/C32H27ClNO3S2/c1-3-37-28(35)19-27-29(34-17-15-21(2)16-18-34)32(39-31(27)30(36)23-11-13-25(33)14-12-23)38-20-24-9-6-8-22-7-4-5-10-26(22)24/h4-18H,3,19-20H2,1-2H3/q+1
InChIKeyXAGAKWXIPVCDIM-UHFFFAOYSA-N
XLogP7.77
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.16
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-chlorobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)-5-(naphthalen-1-ylmethylsulfanyl)thiophen-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(4-chlorobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)-5-(naphthalen-1-ylmethylsulfanyl)thiophen-3-yl]acetate (CID 11479536) is ethyl 2-[2-(4-chlorobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)-5-(naphthalen-1-ylmethylsulfanyl)thiophen-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(4-chlorobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)-5-(naphthalen-1-ylmethylsulfanyl)thiophen-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(4-chlorobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)-5-(naphthalen-1-ylmethylsulfanyl)thiophen-3-yl]acetate is CCOC(=O)Cc1c(C(=O)c2ccc(Cl)cc2)sc(SCc2cccc3ccccc23)c1-[n+]1ccc(C)cc1.
What is the InChIKey of ethyl 2-[2-(4-chlorobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)-5-(naphthalen-1-ylmethylsulfanyl)thiophen-3-yl]acetate?
The InChIKey is XAGAKWXIPVCDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClNO3S2/c1-3-37-28(35)19-27-29(34-17-15-21(2)16-18-34)32(39-31(27)30(36)23-11-13-25(33)14-12-23)38-20-24-9-6-8-22-7-4-5-10-26(22)24/h4-18H,3,19-20H2,1-2H3/q+1.
What are the key properties of ethyl 2-[2-(4-chlorobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)-5-(naphthalen-1-ylmethylsulfanyl)thiophen-3-yl]acetate?
ethyl 2-[2-(4-chlorobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)-5-(naphthalen-1-ylmethylsulfanyl)thiophen-3-yl]acetate has a molecular weight of 573.16 g/mol, XLogP of 7.77, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-chlorobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)-5-(naphthalen-1-ylmethylsulfanyl)thiophen-3-yl]acetate is sourced from PubChem (CID 11479536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).