ethyl 4-(3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate

C17H20N2O3S — CID 17436331

IUPACethyl 4-(3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2sc3ccccc3c2C)CC1
InChIInChI=1S/C17H20N2O3S/c1-3-22-17(21)19-10-8-18(9-11-19)16(20)15-12(2)13-6-4-5-7-14(13)23-15/h4-7H,3,8-11H2,1-2H3
InChIKeyMMVRXSNZLCBDNR-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.12
Rot. Bonds2

About ethyl 4-(3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate

ethyl 4-(3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate (PubChem CID 17436331) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is ethyl 4-(3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
PubChem CID17436331
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Nameethyl 4-(3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2sc3ccccc3c2C)CC1
InChIInChI=1S/C17H20N2O3S/c1-3-22-17(21)19-10-8-18(9-11-19)16(20)15-12(2)13-6-4-5-7-14(13)23-15/h4-7H,3,8-11H2,1-2H3
InChIKeyMMVRXSNZLCBDNR-UHFFFAOYSA-N
XLogP3.12
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methyl-1-benzothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78820246
3-amino-2-methyl-1-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]butan-1-one
CID 120501514
(3-methyl-1-benzothiophen-2-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 18121598
(5-amino-2-methylphenyl)-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 120635618
2-(2-methoxyethylamino)-1-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 119801171
[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 133332975
(3-hydroxyazetidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone
CID 63106231
(3-methyl-1-benzothiophen-2-yl)-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]methanone
CID 166194679
[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 18204303
ethyl (2S)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-2-carboxylate
CID 52812103
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
(3-hydroxypyrrolidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone
CID 62916236

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate (CID 17436331) is ethyl 4-(3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2sc3ccccc3c2C)CC1.
What is the InChIKey of ethyl 4-(3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate?
The InChIKey is MMVRXSNZLCBDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-3-22-17(21)19-10-8-18(9-11-19)16(20)15-12(2)13-6-4-5-7-14(13)23-15/h4-7H,3,8-11H2,1-2H3.
What are the key properties of ethyl 4-(3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate?
ethyl 4-(3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate has a molecular weight of 332.43 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 17436331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).