3-(thiophene-2-carbonylamino)propyl (E)-3-(4-methylphenyl)prop-2-enoate

C18H19NO3S — CID 84558628

IUPAC3-(thiophene-2-carbonylamino)propyl (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCCCNC(=O)c2cccs2)cc1
InChIInChI=1S/C18H19NO3S/c1-14-5-7-15(8-6-14)9-10-17(20)22-12-3-11-19-18(21)16-4-2-13-23-16/h2,4-10,13H,3,11-12H2,1H3,(H,19,21)/b10-9+
InChIKeyBTJDVLWKFYYSAR-MDZDMXLPSA-N
MW329.42 g/mol
LogP3.43
Rot. Bonds7

About 3-(thiophene-2-carbonylamino)propyl (E)-3-(4-methylphenyl)prop-2-enoate

3-(thiophene-2-carbonylamino)propyl (E)-3-(4-methylphenyl)prop-2-enoate (PubChem CID 84558628) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 3-(thiophene-2-carbonylamino)propyl (E)-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name3-(thiophene-2-carbonylamino)propyl (E)-3-(4-methylphenyl)prop-2-enoate
PubChem CID84558628
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name3-(thiophene-2-carbonylamino)propyl (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCCCNC(=O)c2cccs2)cc1
InChIInChI=1S/C18H19NO3S/c1-14-5-7-15(8-6-14)9-10-17(20)22-12-3-11-19-18(21)16-4-2-13-23-16/h2,4-10,13H,3,11-12H2,1H3,(H,19,21)/b10-9+
InChIKeyBTJDVLWKFYYSAR-MDZDMXLPSA-N
XLogP3.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(thiophene-2-carbonylamino)propyl acetate
CID 84560045
N'-[3-(4-methylphenyl)prop-2-enoyl]thiophene-2-carbohydrazide
CID 917715
3-phenylpropyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 6234129
N-[3-(2-methylpropoxy)propyl]thiophene-2-carboxamide
CID 60715014
N-[2-(3,5-dimethylphenoxy)ethyl]thiophene-2-carboxamide
CID 30865920
methyl 4-(thiophene-2-carbonylamino)butanoate
CID 60645503
3-(thiophene-2-carbonylamino)propyl 4-chlorobenzoate
CID 84558990
butyl 3-(thiophene-2-carbonylamino)propanoate
CID 91704806
N-[2-(2-aminoethoxy)ethyl]thiophene-2-carboxamide
CID 82354226
3-(thiophene-2-carbonylamino)propyl 2-(4-ethoxyphenoxy)acetate
CID 84559948
N-(3-pyridin-4-yloxypropyl)thiophene-2-carboxamide
CID 15231495
3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 155475666

Frequently Asked Questions

What is the IUPAC name of 3-(thiophene-2-carbonylamino)propyl (E)-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of 3-(thiophene-2-carbonylamino)propyl (E)-3-(4-methylphenyl)prop-2-enoate (CID 84558628) is 3-(thiophene-2-carbonylamino)propyl (E)-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for 3-(thiophene-2-carbonylamino)propyl (E)-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for 3-(thiophene-2-carbonylamino)propyl (E)-3-(4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C/C(=O)OCCCNC(=O)c2cccs2)cc1.
What is the InChIKey of 3-(thiophene-2-carbonylamino)propyl (E)-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is BTJDVLWKFYYSAR-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-14-5-7-15(8-6-14)9-10-17(20)22-12-3-11-19-18(21)16-4-2-13-23-16/h2,4-10,13H,3,11-12H2,1H3,(H,19,21)/b10-9+.
What are the key properties of 3-(thiophene-2-carbonylamino)propyl (E)-3-(4-methylphenyl)prop-2-enoate?
3-(thiophene-2-carbonylamino)propyl (E)-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 329.42 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiophene-2-carbonylamino)propyl (E)-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 84558628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).