(E)-N-(3,4-difluorophenyl)sulfonyl-3-[3-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)thiophen-2-yl]prop-2-enamide;methane

C30H27F2N3O4S2 — CID 158817684

IUPAC(E)-N-(3,4-difluorophenyl)sulfonyl-3-[3-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)thiophen-2-yl]prop-2-enamide;methane
SMILESC.O=C(/C=C/c1scc(Cn2cccn2)c1OCCc1ccc2ccccc2c1)NS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C29H23F2N3O4S2.CH4/c30-25-9-8-24(17-26(25)31)40(36,37)33-28(35)11-10-27-29(23(19-39-27)18-34-14-3-13-32-34)38-15-12-20-6-7-21-4-1-2-5-22(21)16-20;/h1-11,13-14,16-17,19H,12,15,18H2,(H,33,35);1H4/b11-10+;
InChIKeyIVLXFBIOMYIRCL-ASTDGNLGSA-N
MW595.69 g/mol
LogP6.20
Rot. Bonds10

About (E)-N-(3,4-difluorophenyl)sulfonyl-3-[3-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)thiophen-2-yl]prop-2-enamide;methane

(E)-N-(3,4-difluorophenyl)sulfonyl-3-[3-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)thiophen-2-yl]prop-2-enamide;methane (PubChem CID 158817684) has the molecular formula C30H27F2N3O4S2 and a molecular weight of 595.69 g/mol. Its IUPAC name is (E)-N-(3,4-difluorophenyl)sulfonyl-3-[3-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)thiophen-2-yl]prop-2-enamide;methane.

Molecular Properties

Compound Name(E)-N-(3,4-difluorophenyl)sulfonyl-3-[3-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)thiophen-2-yl]prop-2-enamide;methane
PubChem CID158817684
Molecular FormulaC30H27F2N3O4S2
Molecular Weight595.69 g/mol
Exact Mass595.14
IUPAC Name(E)-N-(3,4-difluorophenyl)sulfonyl-3-[3-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)thiophen-2-yl]prop-2-enamide;methane
SMILESC.O=C(/C=C/c1scc(Cn2cccn2)c1OCCc1ccc2ccccc2c1)NS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C29H23F2N3O4S2.CH4/c30-25-9-8-24(17-26(25)31)40(36,37)33-28(35)11-10-27-29(23(19-39-27)18-34-14-3-13-32-34)38-15-12-20-6-7-21-4-1-2-5-22(21)16-20;/h1-11,13-14,16-17,19H,12,15,18H2,(H,33,35);1H4/b11-10+;
InChIKeyIVLXFBIOMYIRCL-ASTDGNLGSA-N
XLogP6.20
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.69
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(3,4-difluorophenyl)sulfonyl-3-[3-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)thiophen-2-yl]prop-2-enamide;methane?
The IUPAC name of (E)-N-(3,4-difluorophenyl)sulfonyl-3-[3-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)thiophen-2-yl]prop-2-enamide;methane (CID 158817684) is (E)-N-(3,4-difluorophenyl)sulfonyl-3-[3-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)thiophen-2-yl]prop-2-enamide;methane.
What is the SMILES notation for (E)-N-(3,4-difluorophenyl)sulfonyl-3-[3-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)thiophen-2-yl]prop-2-enamide;methane?
The canonical SMILES for (E)-N-(3,4-difluorophenyl)sulfonyl-3-[3-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)thiophen-2-yl]prop-2-enamide;methane is C.O=C(/C=C/c1scc(Cn2cccn2)c1OCCc1ccc2ccccc2c1)NS(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of (E)-N-(3,4-difluorophenyl)sulfonyl-3-[3-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)thiophen-2-yl]prop-2-enamide;methane?
The InChIKey is IVLXFBIOMYIRCL-ASTDGNLGSA-N. The full InChI is InChI=1S/C29H23F2N3O4S2.CH4/c30-25-9-8-24(17-26(25)31)40(36,37)33-28(35)11-10-27-29(23(19-39-27)18-34-14-3-13-32-34)38-15-12-20-6-7-21-4-1-2-5-22(21)16-20;/h1-11,13-14,16-17,19H,12,15,18H2,(H,33,35);1H4/b11-10+;.
What are the key properties of (E)-N-(3,4-difluorophenyl)sulfonyl-3-[3-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)thiophen-2-yl]prop-2-enamide;methane?
(E)-N-(3,4-difluorophenyl)sulfonyl-3-[3-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)thiophen-2-yl]prop-2-enamide;methane has a molecular weight of 595.69 g/mol, XLogP of 6.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3,4-difluorophenyl)sulfonyl-3-[3-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)thiophen-2-yl]prop-2-enamide;methane is sourced from PubChem (CID 158817684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).