(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate

C18H18N2O2S2 — CID 8972341

IUPAC(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCc2csc(-c3ccsc3)n2)c(C)n1C1CC1
InChIInChI=1S/C18H18N2O2S2/c1-11-7-16(12(2)20(11)15-3-4-15)18(21)22-8-14-10-24-17(19-14)13-5-6-23-9-13/h5-7,9-10,15H,3-4,8H2,1-2H3
InChIKeyWNFCZJXZELFXDB-UHFFFAOYSA-N
MW358.49 g/mol
LogP4.98
Rot. Bonds5

About (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate

(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 8972341) has the molecular formula C18H18N2O2S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID8972341
Molecular FormulaC18H18N2O2S2
Molecular Weight358.49 g/mol
Exact Mass358.08
IUPAC Name(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCc2csc(-c3ccsc3)n2)c(C)n1C1CC1
InChIInChI=1S/C18H18N2O2S2/c1-11-7-16(12(2)20(11)15-3-4-15)18(21)22-8-14-10-24-17(19-14)13-5-6-23-9-13/h5-7,9-10,15H,3-4,8H2,1-2H3
InChIKeyWNFCZJXZELFXDB-UHFFFAOYSA-N
XLogP4.98
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062754
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 27540691
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2,3-dimethylquinoxaline-6-carboxylate
CID 8945238
(2-phenyl-1,3-oxazol-4-yl)methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 32925580
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2-acetamido-3-methylbenzoate
CID 16625749
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-methyl-2-nitrobenzoate
CID 8752384
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3,4-dimethoxybenzoate
CID 8649074
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2-chloro-5-nitrobenzoate
CID 8647607
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 24522758
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-methylsulfonylbenzoate
CID 18203452
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55404515
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 33120065

Frequently Asked Questions

What is the IUPAC name of (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate (CID 8972341) is (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate is Cc1cc(C(=O)OCc2csc(-c3ccsc3)n2)c(C)n1C1CC1.
What is the InChIKey of (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is WNFCZJXZELFXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S2/c1-11-7-16(12(2)20(11)15-3-4-15)18(21)22-8-14-10-24-17(19-14)13-5-6-23-9-13/h5-7,9-10,15H,3-4,8H2,1-2H3.
What are the key properties of (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 358.49 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 8972341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).