ethyl 4-[5-methyl-1-(2-methylpropyl)-4-(2-methylpropylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate

C20H29N3O3S — CID 3676562

IUPACethyl 4-[5-methyl-1-(2-methylpropyl)-4-(2-methylpropylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(C(=O)NCC(C)C)c(C)n2CC(C)C)cs1
InChIInChI=1S/C20H29N3O3S/c1-7-26-20(25)19-22-16(11-27-19)17-8-15(18(24)21-9-12(2)3)14(6)23(17)10-13(4)5/h8,11-13H,7,9-10H2,1-6H3,(H,21,24)
InChIKeyPNIUVKHLHDSTAL-UHFFFAOYSA-N
MW391.54 g/mol
LogP4.14
Rot. Bonds8

About ethyl 4-[5-methyl-1-(2-methylpropyl)-4-(2-methylpropylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate

ethyl 4-[5-methyl-1-(2-methylpropyl)-4-(2-methylpropylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate (PubChem CID 3676562) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is ethyl 4-[5-methyl-1-(2-methylpropyl)-4-(2-methylpropylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-methyl-1-(2-methylpropyl)-4-(2-methylpropylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate
PubChem CID3676562
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC Nameethyl 4-[5-methyl-1-(2-methylpropyl)-4-(2-methylpropylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(C(=O)NCC(C)C)c(C)n2CC(C)C)cs1
InChIInChI=1S/C20H29N3O3S/c1-7-26-20(25)19-22-16(11-27-19)17-8-15(18(24)21-9-12(2)3)14(6)23(17)10-13(4)5/h8,11-13H,7,9-10H2,1-6H3,(H,21,24)
InChIKeyPNIUVKHLHDSTAL-UHFFFAOYSA-N
XLogP4.14
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-methyl-1-(2-methylpropyl)-4-(2-methylpropylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[5-methyl-1-(2-methylpropyl)-4-(2-methylpropylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate (CID 3676562) is ethyl 4-[5-methyl-1-(2-methylpropyl)-4-(2-methylpropylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[5-methyl-1-(2-methylpropyl)-4-(2-methylpropylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[5-methyl-1-(2-methylpropyl)-4-(2-methylpropylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(-c2cc(C(=O)NCC(C)C)c(C)n2CC(C)C)cs1.
What is the InChIKey of ethyl 4-[5-methyl-1-(2-methylpropyl)-4-(2-methylpropylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate?
The InChIKey is PNIUVKHLHDSTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-7-26-20(25)19-22-16(11-27-19)17-8-15(18(24)21-9-12(2)3)14(6)23(17)10-13(4)5/h8,11-13H,7,9-10H2,1-6H3,(H,21,24).
What are the key properties of ethyl 4-[5-methyl-1-(2-methylpropyl)-4-(2-methylpropylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate?
ethyl 4-[5-methyl-1-(2-methylpropyl)-4-(2-methylpropylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate has a molecular weight of 391.54 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-methyl-1-(2-methylpropyl)-4-(2-methylpropylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 3676562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).