ethyl 4-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperazine-1-carboxylate

C15H19N3O3S — CID 3237978

IUPACethyl 4-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc3sccc3n2C)CC1
InChIInChI=1S/C15H19N3O3S/c1-3-21-15(20)18-7-5-17(6-8-18)14(19)12-10-13-11(16(12)2)4-9-22-13/h4,9-10H,3,5-8H2,1-2H3
InChIKeyVYEYCXLDNYBVDA-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.15
Rot. Bonds2

About ethyl 4-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperazine-1-carboxylate

ethyl 4-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperazine-1-carboxylate (PubChem CID 3237978) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is ethyl 4-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperazine-1-carboxylate
PubChem CID3237978
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Nameethyl 4-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc3sccc3n2C)CC1
InChIInChI=1S/C15H19N3O3S/c1-3-21-15(20)18-7-5-17(6-8-18)14(19)12-10-13-11(16(12)2)4-9-22-13/h4,9-10H,3,5-8H2,1-2H3
InChIKeyVYEYCXLDNYBVDA-UHFFFAOYSA-N
XLogP2.15
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperazine-1-carboxylate (CID 3237978) is ethyl 4-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cc3sccc3n2C)CC1.
What is the InChIKey of ethyl 4-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperazine-1-carboxylate?
The InChIKey is VYEYCXLDNYBVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-3-21-15(20)18-7-5-17(6-8-18)14(19)12-10-13-11(16(12)2)4-9-22-13/h4,9-10H,3,5-8H2,1-2H3.
What are the key properties of ethyl 4-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperazine-1-carboxylate?
ethyl 4-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperazine-1-carboxylate has a molecular weight of 321.40 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 3237978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).