2-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylethyl 2-methylprop-2-enoate

C18H17NO4S2 — CID 102120019

IUPAC2-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCSc1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C18H17NO4S2/c1-13(2)18(20)23-11-12-24-17-10-9-16(25-17)8-5-14-3-6-15(7-4-14)19(21)22/h3-10H,1,11-12H2,2H3/b8-5+
InChIKeyVVXYZUVCVDAIMY-VMPITWQZSA-N
MW375.47 g/mol
LogP5.04
Rot. Bonds8

About 2-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylethyl 2-methylprop-2-enoate

2-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylethyl 2-methylprop-2-enoate (PubChem CID 102120019) has the molecular formula C18H17NO4S2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylethyl 2-methylprop-2-enoate
PubChem CID102120019
Molecular FormulaC18H17NO4S2
Molecular Weight375.47 g/mol
Exact Mass375.06
IUPAC Name2-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCSc1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C18H17NO4S2/c1-13(2)18(20)23-11-12-24-17-10-9-16(25-17)8-5-14-3-6-15(7-4-14)19(21)22/h3-10H,1,11-12H2,2H3/b8-5+
InChIKeyVVXYZUVCVDAIMY-VMPITWQZSA-N
XLogP5.04
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylethyl 2-methylprop-2-enoate (CID 102120019) is 2-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCSc1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of 2-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylethyl 2-methylprop-2-enoate?
The InChIKey is VVXYZUVCVDAIMY-VMPITWQZSA-N. The full InChI is InChI=1S/C18H17NO4S2/c1-13(2)18(20)23-11-12-24-17-10-9-16(25-17)8-5-14-3-6-15(7-4-14)19(21)22/h3-10H,1,11-12H2,2H3/b8-5+.
What are the key properties of 2-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylethyl 2-methylprop-2-enoate?
2-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylethyl 2-methylprop-2-enoate has a molecular weight of 375.47 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylethyl 2-methylprop-2-enoate is sourced from PubChem (CID 102120019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).