2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide

C17H26N2O4S — CID 71450520

IUPAC2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
SMILESCOCCNC(=O)c1c(NC(=O)CC(C)(C)C)sc2c1CCOC2
InChIInChI=1S/C17H26N2O4S/c1-17(2,3)9-13(20)19-16-14(15(21)18-6-8-22-4)11-5-7-23-10-12(11)24-16/h5-10H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyNMKIYOGXGLKPNX-UHFFFAOYSA-N
MW354.47 g/mol
LogP2.57
Rot. Bonds6

About 2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide

2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide (PubChem CID 71450520) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is 2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide.

Molecular Properties

Compound Name2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
PubChem CID71450520
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
SMILESCOCCNC(=O)c1c(NC(=O)CC(C)(C)C)sc2c1CCOC2
InChIInChI=1S/C17H26N2O4S/c1-17(2,3)9-13(20)19-16-14(15(21)18-6-8-22-4)11-5-7-23-10-12(11)24-16/h5-10H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyNMKIYOGXGLKPNX-UHFFFAOYSA-N
XLogP2.57
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-propyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
CID 68909935
2-[(2-hydroxy-4,4-dimethylpentanoyl)amino]-5,5,7,7-tetramethyl-4H-thieno[2,3-c]pyran-3-carboxamide
CID 117857808
2-Acetylamino-4-methyl-5-(morpholine-4-carbonyl)-thiophene-3-carboxylic acid methyl ester
CID 829075
Methyl 2-(3-morpholinopropanamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 1186776
ethyl 5,5-dimethyl-2-{[3-(morpholin-4-yl)propanoyl]amino}-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylate
CID 657954
Diethyl 3-methyl-5-[3-(4-methylpiperazin-1-yl)propanoylamino]thiophene-2,4-dicarboxylate
CID 1115164
ethyl 6-acetyl-2-(morpholine-4-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 10317711
N-propyl-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
CID 25159779
N-(2-methoxyethyl)-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
CID 25159912
N-ethyl-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
CID 25159915
2-(bicyclo[2.2.1]heptane-2-carbonylamino)-N-propyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
CID 68904230
2-(adamantane-1-carbonylamino)-N-propyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
CID 68910242

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide?
The IUPAC name of 2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide (CID 71450520) is 2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide.
What is the SMILES notation for 2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide?
The canonical SMILES for 2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide is COCCNC(=O)c1c(NC(=O)CC(C)(C)C)sc2c1CCOC2.
What is the InChIKey of 2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide?
The InChIKey is NMKIYOGXGLKPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-17(2,3)9-13(20)19-16-14(15(21)18-6-8-22-4)11-5-7-23-10-12(11)24-16/h5-10H2,1-4H3,(H,18,21)(H,19,20).
What are the key properties of 2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide?
2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide has a molecular weight of 354.47 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide is sourced from PubChem (CID 71450520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).