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

C22H30N4O4S — CID 5308985

IUPACethyl 4-[1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCN(C(=O)c3cc4sccc4n3CC)CC2)CC1
InChIInChI=1S/C22H30N4O4S/c1-3-26-17-7-14-31-19(17)15-18(26)21(28)23-8-5-16(6-9-23)20(27)24-10-12-25(13-11-24)22(29)30-4-2/h7,14-16H,3-6,8-13H2,1-2H3
InChIKeyZXQVEMKWURAWID-UHFFFAOYSA-N
MW446.57 g/mol
LogP2.88
Rot. Bonds4

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

ethyl 4-[1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carbonyl]piperazine-1-carboxylate (PubChem CID 5308985) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is ethyl 4-[1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carbonyl]piperazine-1-carboxylate
PubChem CID5308985
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC Nameethyl 4-[1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCN(C(=O)c3cc4sccc4n3CC)CC2)CC1
InChIInChI=1S/C22H30N4O4S/c1-3-26-17-7-14-31-19(17)15-18(26)21(28)23-8-5-16(6-9-23)20(27)24-10-12-25(13-11-24)22(29)30-4-2/h7,14-16H,3-6,8-13H2,1-2H3
InChIKeyZXQVEMKWURAWID-UHFFFAOYSA-N
XLogP2.88
TPSA75.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

[1-[4-(cyclohexylmethyl)thieno[3,2-b]pyrrole-5-carbonyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 58169025
[1-[4-(cyclohexylmethyl)thieno[3,2-b]pyrrole-5-carbonyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 67053657
(4-ethylthieno[3,2-b]pyrrol-5-yl)-piperidin-1-ylmethanone
CID 6619973
N-(2,2-diethoxyethyl)-1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide
CID 82017353
ethyl 1-[4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
CID 46038954
N-(2,2-dimethoxyethyl)-1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide
CID 82017354
ethyl 1-[4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
CID 46038973
1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide
CID 20883520
N-[(1S)-1-(1-adamantyl)ethyl]-1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide
CID 92667712
ethyl 4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate
CID 3152307
ethyl 4-[[1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carbonyl]amino]piperidine-1-carboxylate
CID 5309298
ethyl 4-[1-(2,6-dimethoxybenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate
CID 126029620

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carbonyl]piperazine-1-carboxylate (CID 5308985) is ethyl 4-[1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2CCN(C(=O)c3cc4sccc4n3CC)CC2)CC1.
What is the InChIKey of ethyl 4-[1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is ZXQVEMKWURAWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-3-26-17-7-14-31-19(17)15-18(26)21(28)23-8-5-16(6-9-23)20(27)24-10-12-25(13-11-24)22(29)30-4-2/h7,14-16H,3-6,8-13H2,1-2H3.
What are the key properties of ethyl 4-[1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carbonyl]piperazine-1-carboxylate?
ethyl 4-[1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 446.57 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 5308985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).