[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-methylsulfanyl-3-pyridinyl)methanone

C16H18N2O2S2 — CID 124671090

IUPAC[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
SMILESCSc1ncccc1C(=O)N1CCS[C@@H](c2ccco2)CC1
InChIInChI=1S/C16H18N2O2S2/c1-21-15-12(4-2-7-17-15)16(19)18-8-6-14(22-11-9-18)13-5-3-10-20-13/h2-5,7,10,14H,6,8-9,11H2,1H3/t14-/m1/s1
InChIKeyCHCZNLVALARHAG-CQSZACIVSA-N
MW334.47 g/mol
LogP3.72
Rot. Bonds3

About [(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-methylsulfanyl-3-pyridinyl)methanone

[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-methylsulfanyl-3-pyridinyl)methanone (PubChem CID 124671090) has the molecular formula C16H18N2O2S2 and a molecular weight of 334.47 g/mol. Its IUPAC name is [(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-methylsulfanyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
PubChem CID124671090
Molecular FormulaC16H18N2O2S2
Molecular Weight334.47 g/mol
Exact Mass334.08
IUPAC Name[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
SMILESCSc1ncccc1C(=O)N1CCS[C@@H](c2ccco2)CC1
InChIInChI=1S/C16H18N2O2S2/c1-21-15-12(4-2-7-17-15)16(19)18-8-6-14(22-11-9-18)13-5-3-10-20-13/h2-5,7,10,14H,6,8-9,11H2,1H3/t14-/m1/s1
InChIKeyCHCZNLVALARHAG-CQSZACIVSA-N
XLogP3.72
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
The IUPAC name of [(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-methylsulfanyl-3-pyridinyl)methanone (CID 124671090) is [(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-methylsulfanyl-3-pyridinyl)methanone.
What is the SMILES notation for [(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
The canonical SMILES for [(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-methylsulfanyl-3-pyridinyl)methanone is CSc1ncccc1C(=O)N1CCS[C@@H](c2ccco2)CC1.
What is the InChIKey of [(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
The InChIKey is CHCZNLVALARHAG-CQSZACIVSA-N. The full InChI is InChI=1S/C16H18N2O2S2/c1-21-15-12(4-2-7-17-15)16(19)18-8-6-14(22-11-9-18)13-5-3-10-20-13/h2-5,7,10,14H,6,8-9,11H2,1H3/t14-/m1/s1.
What are the key properties of [(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-methylsulfanyl-3-pyridinyl)methanone has a molecular weight of 334.47 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-methylsulfanyl-3-pyridinyl)methanone is sourced from PubChem (CID 124671090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).