2-(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-N-(2,6-dioxopiperidin-3-yl)acetamide

C17H21N3O4S — CID 167431045

IUPAC2-(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-N-(2,6-dioxopiperidin-3-yl)acetamide
SMILESCC(=O)Nc1sc2c(c1CC(=O)NC1CCC(=O)NC1=O)CCCC2
InChIInChI=1S/C17H21N3O4S/c1-9(21)18-17-11(10-4-2-3-5-13(10)25-17)8-15(23)19-12-6-7-14(22)20-16(12)24/h12H,2-8H2,1H3,(H,18,21)(H,19,23)(H,20,22,24)
InChIKeySTKYBIUZAPTLNQ-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.05
Rot. Bonds4

About 2-(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-N-(2,6-dioxopiperidin-3-yl)acetamide

2-(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-N-(2,6-dioxopiperidin-3-yl)acetamide (PubChem CID 167431045) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-N-(2,6-dioxopiperidin-3-yl)acetamide.

Molecular Properties

Compound Name2-(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-N-(2,6-dioxopiperidin-3-yl)acetamide
PubChem CID167431045
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name2-(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-N-(2,6-dioxopiperidin-3-yl)acetamide
SMILESCC(=O)Nc1sc2c(c1CC(=O)NC1CCC(=O)NC1=O)CCCC2
InChIInChI=1S/C17H21N3O4S/c1-9(21)18-17-11(10-4-2-3-5-13(10)25-17)8-15(23)19-12-6-7-14(22)20-16(12)24/h12H,2-8H2,1H3,(H,18,21)(H,19,23)(H,20,22,24)
InChIKeySTKYBIUZAPTLNQ-UHFFFAOYSA-N
XLogP1.05
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-{3-[(4-methylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}acetamide
CID 1281755
N-(2-methoxyethyl)-2-[(2-piperidin-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26551661
1-acetyl-N-[3-(cyclopropylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]piperidine-4-carboxamide
CID 17148766
2-(2-Piperidylacetylamino)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 711392
1-acetyl-N-[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]piperidine-4-carboxamide
CID 6469353
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methylpiperidin-1-yl)acetamide
CID 3686939
N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-(2,6-dimethylpiperidino)acetamide
CID 17282542
2-[[2-(Cyclopentylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17560669
(2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(2-methylpropanoyl)piperidine-2-carboxamide
CID 97077388
4,4-difluoro-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrolidine-2-carboxamide;hydrochloride
CID 120350435
4,4-difluoro-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrolidine-2-carboxamide
CID 120350436
2-[[2-(4-Methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 700916

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-N-(2,6-dioxopiperidin-3-yl)acetamide?
The IUPAC name of 2-(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-N-(2,6-dioxopiperidin-3-yl)acetamide (CID 167431045) is 2-(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-N-(2,6-dioxopiperidin-3-yl)acetamide.
What is the SMILES notation for 2-(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-N-(2,6-dioxopiperidin-3-yl)acetamide?
The canonical SMILES for 2-(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-N-(2,6-dioxopiperidin-3-yl)acetamide is CC(=O)Nc1sc2c(c1CC(=O)NC1CCC(=O)NC1=O)CCCC2.
What is the InChIKey of 2-(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-N-(2,6-dioxopiperidin-3-yl)acetamide?
The InChIKey is STKYBIUZAPTLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-9(21)18-17-11(10-4-2-3-5-13(10)25-17)8-15(23)19-12-6-7-14(22)20-16(12)24/h12H,2-8H2,1H3,(H,18,21)(H,19,23)(H,20,22,24).
What are the key properties of 2-(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-N-(2,6-dioxopiperidin-3-yl)acetamide?
2-(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-N-(2,6-dioxopiperidin-3-yl)acetamide has a molecular weight of 363.44 g/mol, XLogP of 1.05, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-N-(2,6-dioxopiperidin-3-yl)acetamide is sourced from PubChem (CID 167431045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).