N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethylamino)-4-oxobutyl]cyclopropanecarboxamide

C16H22N2O3S — CID 71870635

IUPACN-[4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethylamino)-4-oxobutyl]cyclopropanecarboxamide
SMILESO=C(CCCNC(=O)C1CC1)NCC1OCCc2sccc21
InChIInChI=1S/C16H22N2O3S/c19-15(2-1-7-17-16(20)11-3-4-11)18-10-13-12-6-9-22-14(12)5-8-21-13/h6,9,11,13H,1-5,7-8,10H2,(H,17,20)(H,18,19)
InChIKeyGYGYYOOQRVIRIM-UHFFFAOYSA-N
MW322.43 g/mol
LogP1.78
Rot. Bonds7

About N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethylamino)-4-oxobutyl]cyclopropanecarboxamide

N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethylamino)-4-oxobutyl]cyclopropanecarboxamide (PubChem CID 71870635) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethylamino)-4-oxobutyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethylamino)-4-oxobutyl]cyclopropanecarboxamide
PubChem CID71870635
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC NameN-[4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethylamino)-4-oxobutyl]cyclopropanecarboxamide
SMILESO=C(CCCNC(=O)C1CC1)NCC1OCCc2sccc21
InChIInChI=1S/C16H22N2O3S/c19-15(2-1-7-17-16(20)11-3-4-11)18-10-13-12-6-9-22-14(12)5-8-21-13/h6,9,11,13H,1-5,7-8,10H2,(H,17,20)(H,18,19)
InChIKeyGYGYYOOQRVIRIM-UHFFFAOYSA-N
XLogP1.78
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethylamino)-4-oxobutyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethylamino)-4-oxobutyl]cyclopropanecarboxamide (CID 71870635) is N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethylamino)-4-oxobutyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethylamino)-4-oxobutyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethylamino)-4-oxobutyl]cyclopropanecarboxamide is O=C(CCCNC(=O)C1CC1)NCC1OCCc2sccc21.
What is the InChIKey of N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethylamino)-4-oxobutyl]cyclopropanecarboxamide?
The InChIKey is GYGYYOOQRVIRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c19-15(2-1-7-17-16(20)11-3-4-11)18-10-13-12-6-9-22-14(12)5-8-21-13/h6,9,11,13H,1-5,7-8,10H2,(H,17,20)(H,18,19).
What are the key properties of N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethylamino)-4-oxobutyl]cyclopropanecarboxamide?
N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethylamino)-4-oxobutyl]cyclopropanecarboxamide has a molecular weight of 322.43 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethylamino)-4-oxobutyl]cyclopropanecarboxamide is sourced from PubChem (CID 71870635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).