(5-bromofuran-2-yl)-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone

C14H14BrNO3S — CID 99878861

IUPAC(5-bromofuran-2-yl)-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1ccc(Br)o1)N1CCS[C@@H](c2ccco2)CC1
InChIInChI=1S/C14H14BrNO3S/c15-13-4-3-11(19-13)14(17)16-6-5-12(20-9-7-16)10-2-1-8-18-10/h1-4,8,12H,5-7,9H2/t12-/m1/s1
InChIKeyVPBXCNLADMZMDY-GFCCVEGCSA-N
MW356.24 g/mol
LogP3.96
Rot. Bonds2

About (5-bromofuran-2-yl)-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone

(5-bromofuran-2-yl)-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone (PubChem CID 99878861) has the molecular formula C14H14BrNO3S and a molecular weight of 356.24 g/mol. Its IUPAC name is (5-bromofuran-2-yl)-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name(5-bromofuran-2-yl)-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
PubChem CID99878861
Molecular FormulaC14H14BrNO3S
Molecular Weight356.24 g/mol
Exact Mass354.99
IUPAC Name(5-bromofuran-2-yl)-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1ccc(Br)o1)N1CCS[C@@H](c2ccco2)CC1
InChIInChI=1S/C14H14BrNO3S/c15-13-4-3-11(19-13)14(17)16-6-5-12(20-9-7-16)10-2-1-8-18-10/h1-4,8,12H,5-7,9H2/t12-/m1/s1
InChIKeyVPBXCNLADMZMDY-GFCCVEGCSA-N
XLogP3.96
TPSA46.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.24
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5-bromofuran-2-yl)-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone with MolForge

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Related Compounds

(5-bromofuran-2-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632750
1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2,2-dimethylpropan-1-one
CID 99878802
[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-iodophenyl)methanone
CID 90632143
[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(3-iodophenyl)methanone
CID 90632289
(2,5-dichlorophenyl)-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
CID 72720400
1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-methylbut-2-en-1-one
CID 90632272
[5-(furan-2-yl)-1,2-oxazol-3-yl]-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
CID 99878776
1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methoxyethanone
CID 99878807
tert-butyl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate
CID 90632266
[7-(furan-2-yl)-1,4-thiazepan-4-yl]-quinoxalin-2-ylmethanone
CID 90632231
[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(1H-indol-2-yl)methanone
CID 90632059
(2-ethylsulfanylphenyl)-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
CID 99878875

Frequently Asked Questions

What is the IUPAC name of (5-bromofuran-2-yl)-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone?
The IUPAC name of (5-bromofuran-2-yl)-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone (CID 99878861) is (5-bromofuran-2-yl)-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for (5-bromofuran-2-yl)-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for (5-bromofuran-2-yl)-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone is O=C(c1ccc(Br)o1)N1CCS[C@@H](c2ccco2)CC1.
What is the InChIKey of (5-bromofuran-2-yl)-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone?
The InChIKey is VPBXCNLADMZMDY-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H14BrNO3S/c15-13-4-3-11(19-13)14(17)16-6-5-12(20-9-7-16)10-2-1-8-18-10/h1-4,8,12H,5-7,9H2/t12-/m1/s1.
What are the key properties of (5-bromofuran-2-yl)-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone?
(5-bromofuran-2-yl)-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone has a molecular weight of 356.24 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromofuran-2-yl)-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 99878861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).