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

C15H20N2O2S2 — CID 97093031

IUPAC1-[4-[(4R)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)[C@@H]2SCCc3sccc32)CC1
InChIInChI=1S/C15H20N2O2S2/c1-11(18)16-5-2-6-17(8-7-16)15(19)14-12-3-9-20-13(12)4-10-21-14/h3,9,14H,2,4-8,10H2,1H3/t14-/m1/s1
InChIKeyBMTGZTBKMNMUBG-CQSZACIVSA-N
MW324.47 g/mol
LogP2.16
Rot. Bonds1

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

1-[4-[(4R)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 97093031) has the molecular formula C15H20N2O2S2 and a molecular weight of 324.47 g/mol. Its IUPAC name is 1-[4-[(4R)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(4R)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]-1,4-diazepan-1-yl]ethanone
PubChem CID97093031
Molecular FormulaC15H20N2O2S2
Molecular Weight324.47 g/mol
Exact Mass324.10
IUPAC Name1-[4-[(4R)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)[C@@H]2SCCc3sccc32)CC1
InChIInChI=1S/C15H20N2O2S2/c1-11(18)16-5-2-6-17(8-7-16)15(19)14-12-3-9-20-13(12)4-10-21-14/h3,9,14H,2,4-8,10H2,1H3/t14-/m1/s1
InChIKeyBMTGZTBKMNMUBG-CQSZACIVSA-N
XLogP2.16
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4R)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[(4R)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]-1,4-diazepan-1-yl]ethanone (CID 97093031) is 1-[4-[(4R)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(4R)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[(4R)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C(=O)[C@@H]2SCCc3sccc32)CC1.
What is the InChIKey of 1-[4-[(4R)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is BMTGZTBKMNMUBG-CQSZACIVSA-N. The full InChI is InChI=1S/C15H20N2O2S2/c1-11(18)16-5-2-6-17(8-7-16)15(19)14-12-3-9-20-13(12)4-10-21-14/h3,9,14H,2,4-8,10H2,1H3/t14-/m1/s1.
What are the key properties of 1-[4-[(4R)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[(4R)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 324.47 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4R)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 97093031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).