propan-2-yl 2-[[(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]acetate

C18H18ClNO3S — CID 56551270

IUPACpropan-2-yl 2-[[(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]acetate
SMILESCC(C)OC(=O)CNC(=O)/C=C/c1ccc(-c2ccccc2Cl)s1
InChIInChI=1S/C18H18ClNO3S/c1-12(2)23-18(22)11-20-17(21)10-8-13-7-9-16(24-13)14-5-3-4-6-15(14)19/h3-10,12H,11H2,1-2H3,(H,20,21)/b10-8+
InChIKeyOFDPNRMAHGRXRA-CSKARUKUSA-N
MW363.87 g/mol
LogP4.15
Rot. Bonds6

About propan-2-yl 2-[[(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]acetate

propan-2-yl 2-[[(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]acetate (PubChem CID 56551270) has the molecular formula C18H18ClNO3S and a molecular weight of 363.87 g/mol. Its IUPAC name is propan-2-yl 2-[[(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]acetate
PubChem CID56551270
Molecular FormulaC18H18ClNO3S
Molecular Weight363.87 g/mol
Exact Mass363.07
IUPAC Namepropan-2-yl 2-[[(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]acetate
SMILESCC(C)OC(=O)CNC(=O)/C=C/c1ccc(-c2ccccc2Cl)s1
InChIInChI=1S/C18H18ClNO3S/c1-12(2)23-18(22)11-20-17(21)10-8-13-7-9-16(24-13)14-5-3-4-6-15(14)19/h3-10,12H,11H2,1-2H3,(H,20,21)/b10-8+
InChIKeyOFDPNRMAHGRXRA-CSKARUKUSA-N
XLogP4.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 propan-2-yl 2-[[(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]acetate?
The IUPAC name of propan-2-yl 2-[[(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]acetate (CID 56551270) is propan-2-yl 2-[[(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]acetate.
What is the SMILES notation for propan-2-yl 2-[[(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]acetate?
The canonical SMILES for propan-2-yl 2-[[(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]acetate is CC(C)OC(=O)CNC(=O)/C=C/c1ccc(-c2ccccc2Cl)s1.
What is the InChIKey of propan-2-yl 2-[[(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]acetate?
The InChIKey is OFDPNRMAHGRXRA-CSKARUKUSA-N. The full InChI is InChI=1S/C18H18ClNO3S/c1-12(2)23-18(22)11-20-17(21)10-8-13-7-9-16(24-13)14-5-3-4-6-15(14)19/h3-10,12H,11H2,1-2H3,(H,20,21)/b10-8+.
What are the key properties of propan-2-yl 2-[[(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]acetate?
propan-2-yl 2-[[(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]acetate has a molecular weight of 363.87 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]acetate is sourced from PubChem (CID 56551270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).