1-[4-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one

C16H22N2O2S2 — CID 71926364

IUPAC1-[4-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)C2SCCc3sccc32)CC1
InChIInChI=1S/C16H22N2O2S2/c1-2-14(19)17-6-3-7-18(9-8-17)16(20)15-12-4-10-21-13(12)5-11-22-15/h4,10,15H,2-3,5-9,11H2,1H3
InChIKeyXTFSJGVXUPQJSP-UHFFFAOYSA-N
MW338.50 g/mol
LogP2.55
Rot. Bonds2

About 1-[4-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one

1-[4-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 71926364) has the molecular formula C16H22N2O2S2 and a molecular weight of 338.50 g/mol. Its IUPAC name is 1-[4-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID71926364
Molecular FormulaC16H22N2O2S2
Molecular Weight338.50 g/mol
Exact Mass338.11
IUPAC Name1-[4-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)C2SCCc3sccc32)CC1
InChIInChI=1S/C16H22N2O2S2/c1-2-14(19)17-6-3-7-18(9-8-17)16(20)15-12-4-10-21-13(12)5-11-22-15/h4,10,15H,2-3,5-9,11H2,1H3
InChIKeyXTFSJGVXUPQJSP-UHFFFAOYSA-N
XLogP2.55
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-[4-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one (CID 71926364) is 1-[4-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one is CCC(=O)N1CCCN(C(=O)C2SCCc3sccc32)CC1.
What is the InChIKey of 1-[4-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is XTFSJGVXUPQJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S2/c1-2-14(19)17-6-3-7-18(9-8-17)16(20)15-12-4-10-21-13(12)5-11-22-15/h4,10,15H,2-3,5-9,11H2,1H3.
What are the key properties of 1-[4-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
1-[4-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 338.50 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 71926364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).