methyl (E)-3-[3-methyl-5-(methylcarbamoyl)thiophen-2-yl]prop-2-enoate

C11H13NO3S — CID 155466663

IUPACmethyl (E)-3-[3-methyl-5-(methylcarbamoyl)thiophen-2-yl]prop-2-enoate
SMILESCNC(=O)c1cc(C)c(/C=C/C(=O)OC)s1
InChIInChI=1S/C11H13NO3S/c1-7-6-9(11(14)12-2)16-8(7)4-5-10(13)15-3/h4-6H,1-3H3,(H,12,14)/b5-4+
InChIKeyNBPNYSOEZKSYCY-SNAWJCMRSA-N
MW239.30 g/mol
LogP1.60
Rot. Bonds3

About methyl (E)-3-[3-methyl-5-(methylcarbamoyl)thiophen-2-yl]prop-2-enoate

methyl (E)-3-[3-methyl-5-(methylcarbamoyl)thiophen-2-yl]prop-2-enoate (PubChem CID 155466663) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is methyl (E)-3-[3-methyl-5-(methylcarbamoyl)thiophen-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-methyl-5-(methylcarbamoyl)thiophen-2-yl]prop-2-enoate
PubChem CID155466663
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Namemethyl (E)-3-[3-methyl-5-(methylcarbamoyl)thiophen-2-yl]prop-2-enoate
SMILESCNC(=O)c1cc(C)c(/C=C/C(=O)OC)s1
InChIInChI=1S/C11H13NO3S/c1-7-6-9(11(14)12-2)16-8(7)4-5-10(13)15-3/h4-6H,1-3H3,(H,12,14)/b5-4+
InChIKeyNBPNYSOEZKSYCY-SNAWJCMRSA-N
XLogP1.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.60
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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Related Compounds

3-[5-(3-methoxypropylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79997161
3-[5-[(2-amino-2-oxoethyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79996300
(E)-3-[3-methyl-5-[2-(methylsulfamoyl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 106342219
3-[5-[(2,2-dimethylcyclopropyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79996314
(E)-3-[3-methyl-5-(2-methylpentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79996479
(E)-3-[3-methyl-5-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 106217915
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
3-[3-methyl-5-(3-methylsulfanylpropylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79997109
benzyl 4-methyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]thiophene-2-carboxylate
CID 70869427
methyl (E)-3-[3-methoxy-5-(methylcarbamoyl)phenyl]prop-2-enoate
CID 68843645
methyl (E)-3-(5-acetylthiophen-3-yl)prop-2-enoate
CID 155466575
(E)-3-[5-(1H-imidazol-2-ylmethylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79997622

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-methyl-5-(methylcarbamoyl)thiophen-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-methyl-5-(methylcarbamoyl)thiophen-2-yl]prop-2-enoate (CID 155466663) is methyl (E)-3-[3-methyl-5-(methylcarbamoyl)thiophen-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-methyl-5-(methylcarbamoyl)thiophen-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-methyl-5-(methylcarbamoyl)thiophen-2-yl]prop-2-enoate is CNC(=O)c1cc(C)c(/C=C/C(=O)OC)s1.
What is the InChIKey of methyl (E)-3-[3-methyl-5-(methylcarbamoyl)thiophen-2-yl]prop-2-enoate?
The InChIKey is NBPNYSOEZKSYCY-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-7-6-9(11(14)12-2)16-8(7)4-5-10(13)15-3/h4-6H,1-3H3,(H,12,14)/b5-4+.
What are the key properties of methyl (E)-3-[3-methyl-5-(methylcarbamoyl)thiophen-2-yl]prop-2-enoate?
methyl (E)-3-[3-methyl-5-(methylcarbamoyl)thiophen-2-yl]prop-2-enoate has a molecular weight of 239.30 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-methyl-5-(methylcarbamoyl)thiophen-2-yl]prop-2-enoate is sourced from PubChem (CID 155466663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).