3,5-dimethyl-4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1H-pyrrole-2-carboxylate

C14H12NO3S- — CID 9187759

IUPAC3,5-dimethyl-4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1H-pyrrole-2-carboxylate
SMILESCc1[nH]c(C(=O)[O-])c(C)c1C(=O)/C=C/c1cccs1
InChIInChI=1S/C14H13NO3S/c1-8-12(9(2)15-13(8)14(17)18)11(16)6-5-10-4-3-7-19-10/h3-7,15H,1-2H3,(H,17,18)/p-1/b6-5+
InChIKeyGIXQATNSRNXIDY-AATRIKPKSA-M
MW274.32 g/mol
LogP1.95
Rot. Bonds4

About 3,5-dimethyl-4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1H-pyrrole-2-carboxylate

3,5-dimethyl-4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1H-pyrrole-2-carboxylate (PubChem CID 9187759) has the molecular formula C14H12NO3S- and a molecular weight of 274.32 g/mol. Its IUPAC name is 3,5-dimethyl-4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name3,5-dimethyl-4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1H-pyrrole-2-carboxylate
PubChem CID9187759
Molecular FormulaC14H12NO3S-
Molecular Weight274.32 g/mol
Exact Mass274.05
IUPAC Name3,5-dimethyl-4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1H-pyrrole-2-carboxylate
SMILESCc1[nH]c(C(=O)[O-])c(C)c1C(=O)/C=C/c1cccs1
InChIInChI=1S/C14H13NO3S/c1-8-12(9(2)15-13(8)14(17)18)11(16)6-5-10-4-3-7-19-10/h3-7,15H,1-2H3,(H,17,18)/p-1/b6-5+
InChIKeyGIXQATNSRNXIDY-AATRIKPKSA-M
XLogP1.95
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.95
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

ethyl 3,5-dimethyl-4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1H-pyrrole-2-carboxylate
CID 9211587
(E)-1-(4-methyl-1,3-thiazol-5-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 47028560
4-[(E)-3-[4-methoxy-3-(2-methylpropoxy)phenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 9188037
3,5-dimethyl-4-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1H-pyrrole-2-carboxylic acid
CID 9187845
4-[(E)-3-(2-bromophenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 9187926
CID 59090948
CID 59090948
(E)-3-thiophen-2-ylprop-2-enoic acid;hydrochloride
CID 88528301
(E)-4,4-dimethyl-1-thiophen-2-ylpent-1-en-3-one
CID 14044638
4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4239577
(Z)-1-(4-chlorophenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 92857757
(E)-1-(3,5-dihydroxyphenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 74983119
1-(4-aminophenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 53405742

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of 3,5-dimethyl-4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1H-pyrrole-2-carboxylate (CID 9187759) is 3,5-dimethyl-4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for 3,5-dimethyl-4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for 3,5-dimethyl-4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1H-pyrrole-2-carboxylate is Cc1[nH]c(C(=O)[O-])c(C)c1C(=O)/C=C/c1cccs1.
What is the InChIKey of 3,5-dimethyl-4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1H-pyrrole-2-carboxylate?
The InChIKey is GIXQATNSRNXIDY-AATRIKPKSA-M. The full InChI is InChI=1S/C14H13NO3S/c1-8-12(9(2)15-13(8)14(17)18)11(16)6-5-10-4-3-7-19-10/h3-7,15H,1-2H3,(H,17,18)/p-1/b6-5+.
What are the key properties of 3,5-dimethyl-4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1H-pyrrole-2-carboxylate?
3,5-dimethyl-4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1H-pyrrole-2-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9187759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).