methyl 2-[[2-(3-oxopiperazin-2-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C16H21N3O4S — CID 2956908

IUPACmethyl 2-[[2-(3-oxopiperazin-2-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CC2NCCNC2=O)sc2c1CCCC2
InChIInChI=1S/C16H21N3O4S/c1-23-16(22)13-9-4-2-3-5-11(9)24-15(13)19-12(20)8-10-14(21)18-7-6-17-10/h10,17H,2-8H2,1H3,(H,18,21)(H,19,20)
InChIKeyMITCBABBSMXUOC-UHFFFAOYSA-N
MW351.43 g/mol
LogP0.83
Rot. Bonds4

About methyl 2-[[2-(3-oxopiperazin-2-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-(3-oxopiperazin-2-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2956908) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is methyl 2-[[2-(3-oxopiperazin-2-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-oxopiperazin-2-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2956908
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Namemethyl 2-[[2-(3-oxopiperazin-2-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CC2NCCNC2=O)sc2c1CCCC2
InChIInChI=1S/C16H21N3O4S/c1-23-16(22)13-9-4-2-3-5-11(9)24-15(13)19-12(20)8-10-14(21)18-7-6-17-10/h10,17H,2-8H2,1H3,(H,18,21)(H,19,20)
InChIKeyMITCBABBSMXUOC-UHFFFAOYSA-N
XLogP0.83
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_C(7)', 'substructure': 'N/A'}

Analyze methyl 2-[[2-(3-oxopiperazin-2-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-oxopiperazin-2-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(3-oxopiperazin-2-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2956908) is methyl 2-[[2-(3-oxopiperazin-2-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(3-oxopiperazin-2-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(3-oxopiperazin-2-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CC2NCCNC2=O)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[2-(3-oxopiperazin-2-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is MITCBABBSMXUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-23-16(22)13-9-4-2-3-5-11(9)24-15(13)19-12(20)8-10-14(21)18-7-6-17-10/h10,17H,2-8H2,1H3,(H,18,21)(H,19,20).
What are the key properties of methyl 2-[[2-(3-oxopiperazin-2-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-(3-oxopiperazin-2-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 351.43 g/mol, XLogP of 0.83, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-oxopiperazin-2-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2956908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).