3-(3-but-3-ynyldiazirin-3-yl)-N-[(4-methyl-6,7-dihydrothieno[3,2-c]pyran-4-yl)methyl]propanamide

C17H21N3O2S — CID 167903682

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[(4-methyl-6,7-dihydrothieno[3,2-c]pyran-4-yl)methyl]propanamide
SMILESC#CCCC1(CCC(=O)NCC2(C)OCCc3sccc32)N=N1
InChIInChI=1S/C17H21N3O2S/c1-3-4-8-17(19-20-17)9-5-15(21)18-12-16(2)13-7-11-23-14(13)6-10-22-16/h1,7,11H,4-6,8-10,12H2,2H3,(H,18,21)
InChIKeyBBUYXHHAZSNLME-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.01
Rot. Bonds7

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[(4-methyl-6,7-dihydrothieno[3,2-c]pyran-4-yl)methyl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[(4-methyl-6,7-dihydrothieno[3,2-c]pyran-4-yl)methyl]propanamide (PubChem CID 167903682) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[(4-methyl-6,7-dihydrothieno[3,2-c]pyran-4-yl)methyl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[(4-methyl-6,7-dihydrothieno[3,2-c]pyran-4-yl)methyl]propanamide
PubChem CID167903682
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[(4-methyl-6,7-dihydrothieno[3,2-c]pyran-4-yl)methyl]propanamide
SMILESC#CCCC1(CCC(=O)NCC2(C)OCCc3sccc32)N=N1
InChIInChI=1S/C17H21N3O2S/c1-3-4-8-17(19-20-17)9-5-15(21)18-12-16(2)13-7-11-23-14(13)6-10-22-16/h1,7,11H,4-6,8-10,12H2,2H3,(H,18,21)
InChIKeyBBUYXHHAZSNLME-UHFFFAOYSA-N
XLogP3.01
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(4-methyl-6,7-dihydrothieno[3,2-c]pyran-4-yl)methyl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(4-methyl-6,7-dihydrothieno[3,2-c]pyran-4-yl)methyl]propanamide (CID 167903682) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[(4-methyl-6,7-dihydrothieno[3,2-c]pyran-4-yl)methyl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[(4-methyl-6,7-dihydrothieno[3,2-c]pyran-4-yl)methyl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[(4-methyl-6,7-dihydrothieno[3,2-c]pyran-4-yl)methyl]propanamide is C#CCCC1(CCC(=O)NCC2(C)OCCc3sccc32)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(4-methyl-6,7-dihydrothieno[3,2-c]pyran-4-yl)methyl]propanamide?
The InChIKey is BBUYXHHAZSNLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-3-4-8-17(19-20-17)9-5-15(21)18-12-16(2)13-7-11-23-14(13)6-10-22-16/h1,7,11H,4-6,8-10,12H2,2H3,(H,18,21).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(4-methyl-6,7-dihydrothieno[3,2-c]pyran-4-yl)methyl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[(4-methyl-6,7-dihydrothieno[3,2-c]pyran-4-yl)methyl]propanamide has a molecular weight of 331.44 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[(4-methyl-6,7-dihydrothieno[3,2-c]pyran-4-yl)methyl]propanamide is sourced from PubChem (CID 167903682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).