propan-2-yl 5-[3-[bis(prop-2-enyl)amino]-1-hydroxypropyl]thiophene-2-carboxylate

C17H25NO3S — CID 82074178

IUPACpropan-2-yl 5-[3-[bis(prop-2-enyl)amino]-1-hydroxypropyl]thiophene-2-carboxylate
SMILESC=CCN(CC=C)CCC(O)c1ccc(C(=O)OC(C)C)s1
InChIInChI=1S/C17H25NO3S/c1-5-10-18(11-6-2)12-9-14(19)15-7-8-16(22-15)17(20)21-13(3)4/h5-8,13-14,19H,1-2,9-12H2,3-4H3
InChIKeyCKNMUZISYVCTHH-UHFFFAOYSA-N
MW323.46 g/mol
LogP3.41
Rot. Bonds10

About propan-2-yl 5-[3-[bis(prop-2-enyl)amino]-1-hydroxypropyl]thiophene-2-carboxylate

propan-2-yl 5-[3-[bis(prop-2-enyl)amino]-1-hydroxypropyl]thiophene-2-carboxylate (PubChem CID 82074178) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is propan-2-yl 5-[3-[bis(prop-2-enyl)amino]-1-hydroxypropyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[3-[bis(prop-2-enyl)amino]-1-hydroxypropyl]thiophene-2-carboxylate
PubChem CID82074178
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Namepropan-2-yl 5-[3-[bis(prop-2-enyl)amino]-1-hydroxypropyl]thiophene-2-carboxylate
SMILESC=CCN(CC=C)CCC(O)c1ccc(C(=O)OC(C)C)s1
InChIInChI=1S/C17H25NO3S/c1-5-10-18(11-6-2)12-9-14(19)15-7-8-16(22-15)17(20)21-13(3)4/h5-8,13-14,19H,1-2,9-12H2,3-4H3
InChIKeyCKNMUZISYVCTHH-UHFFFAOYSA-N
XLogP3.41
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[3-[bis(prop-2-enyl)amino]-1-hydroxypropyl]thiophene-2-carboxylate?
The IUPAC name of propan-2-yl 5-[3-[bis(prop-2-enyl)amino]-1-hydroxypropyl]thiophene-2-carboxylate (CID 82074178) is propan-2-yl 5-[3-[bis(prop-2-enyl)amino]-1-hydroxypropyl]thiophene-2-carboxylate.
What is the SMILES notation for propan-2-yl 5-[3-[bis(prop-2-enyl)amino]-1-hydroxypropyl]thiophene-2-carboxylate?
The canonical SMILES for propan-2-yl 5-[3-[bis(prop-2-enyl)amino]-1-hydroxypropyl]thiophene-2-carboxylate is C=CCN(CC=C)CCC(O)c1ccc(C(=O)OC(C)C)s1.
What is the InChIKey of propan-2-yl 5-[3-[bis(prop-2-enyl)amino]-1-hydroxypropyl]thiophene-2-carboxylate?
The InChIKey is CKNMUZISYVCTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-5-10-18(11-6-2)12-9-14(19)15-7-8-16(22-15)17(20)21-13(3)4/h5-8,13-14,19H,1-2,9-12H2,3-4H3.
What are the key properties of propan-2-yl 5-[3-[bis(prop-2-enyl)amino]-1-hydroxypropyl]thiophene-2-carboxylate?
propan-2-yl 5-[3-[bis(prop-2-enyl)amino]-1-hydroxypropyl]thiophene-2-carboxylate has a molecular weight of 323.46 g/mol, XLogP of 3.41, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[3-[bis(prop-2-enyl)amino]-1-hydroxypropyl]thiophene-2-carboxylate is sourced from PubChem (CID 82074178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).