propan-2-yl 4,5-dimethyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate

C18H21NO4S — CID 896605

IUPACpropan-2-yl 4,5-dimethyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate
SMILESCc1ccc(/C=C/C(=O)Nc2sc(C)c(C)c2C(=O)OC(C)C)o1
InChIInChI=1S/C18H21NO4S/c1-10(2)22-18(21)16-12(4)13(5)24-17(16)19-15(20)9-8-14-7-6-11(3)23-14/h6-10H,1-5H3,(H,19,20)/b9-8+
InChIKeyJJNNCBJYWSPDGU-CMDGGOBGSA-N
MW347.44 g/mol
LogP4.48
Rot. Bonds5

About propan-2-yl 4,5-dimethyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate

propan-2-yl 4,5-dimethyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate (PubChem CID 896605) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is propan-2-yl 4,5-dimethyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4,5-dimethyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate
PubChem CID896605
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Namepropan-2-yl 4,5-dimethyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate
SMILESCc1ccc(/C=C/C(=O)Nc2sc(C)c(C)c2C(=O)OC(C)C)o1
InChIInChI=1S/C18H21NO4S/c1-10(2)22-18(21)16-12(4)13(5)24-17(16)19-15(20)9-8-14-7-6-11(3)23-14/h6-10H,1-5H3,(H,19,20)/b9-8+
InChIKeyJJNNCBJYWSPDGU-CMDGGOBGSA-N
XLogP4.48
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze propan-2-yl 4,5-dimethyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4,5-dimethyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate?
The IUPAC name of propan-2-yl 4,5-dimethyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate (CID 896605) is propan-2-yl 4,5-dimethyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 4,5-dimethyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 4,5-dimethyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate is Cc1ccc(/C=C/C(=O)Nc2sc(C)c(C)c2C(=O)OC(C)C)o1.
What is the InChIKey of propan-2-yl 4,5-dimethyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate?
The InChIKey is JJNNCBJYWSPDGU-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-10(2)22-18(21)16-12(4)13(5)24-17(16)19-15(20)9-8-14-7-6-11(3)23-14/h6-10H,1-5H3,(H,19,20)/b9-8+.
What are the key properties of propan-2-yl 4,5-dimethyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate?
propan-2-yl 4,5-dimethyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate has a molecular weight of 347.44 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4,5-dimethyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 896605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).