butyl N-[(2-pyridin-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)methyl]carbamate

C18H22N2O3S — CID 142739191

IUPACbutyl N-[(2-pyridin-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)methyl]carbamate
SMILESCCCCOC(=O)NCC1OCCc2sc(-c3cccnc3)cc21
InChIInChI=1S/C18H22N2O3S/c1-2-3-8-23-18(21)20-12-15-14-10-17(13-5-4-7-19-11-13)24-16(14)6-9-22-15/h4-5,7,10-11,15H,2-3,6,8-9,12H2,1H3,(H,20,21)
InChIKeyZEFSUBULJVUVJZ-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.95
Rot. Bonds6

About butyl N-[(2-pyridin-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)methyl]carbamate

butyl N-[(2-pyridin-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)methyl]carbamate (PubChem CID 142739191) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is butyl N-[(2-pyridin-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)methyl]carbamate.

Molecular Properties

Compound Namebutyl N-[(2-pyridin-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)methyl]carbamate
PubChem CID142739191
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Namebutyl N-[(2-pyridin-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)methyl]carbamate
SMILESCCCCOC(=O)NCC1OCCc2sc(-c3cccnc3)cc21
InChIInChI=1S/C18H22N2O3S/c1-2-3-8-23-18(21)20-12-15-14-10-17(13-5-4-7-19-11-13)24-16(14)6-9-22-15/h4-5,7,10-11,15H,2-3,6,8-9,12H2,1H3,(H,20,21)
InChIKeyZEFSUBULJVUVJZ-UHFFFAOYSA-N
XLogP3.95
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl N-[(2-pyridin-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)methyl]carbamate?
The IUPAC name of butyl N-[(2-pyridin-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)methyl]carbamate (CID 142739191) is butyl N-[(2-pyridin-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)methyl]carbamate.
What is the SMILES notation for butyl N-[(2-pyridin-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)methyl]carbamate?
The canonical SMILES for butyl N-[(2-pyridin-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)methyl]carbamate is CCCCOC(=O)NCC1OCCc2sc(-c3cccnc3)cc21.
What is the InChIKey of butyl N-[(2-pyridin-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)methyl]carbamate?
The InChIKey is ZEFSUBULJVUVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-2-3-8-23-18(21)20-12-15-14-10-17(13-5-4-7-19-11-13)24-16(14)6-9-22-15/h4-5,7,10-11,15H,2-3,6,8-9,12H2,1H3,(H,20,21).
What are the key properties of butyl N-[(2-pyridin-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)methyl]carbamate?
butyl N-[(2-pyridin-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)methyl]carbamate has a molecular weight of 346.45 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[(2-pyridin-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)methyl]carbamate is sourced from PubChem (CID 142739191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).