(5-bromofuran-2-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone

C14H14BrNO2S2 — CID 90632750

IUPAC(5-bromofuran-2-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
SMILESO=C(c1ccc(Br)o1)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C14H14BrNO2S2/c15-13-4-3-10(18-13)14(17)16-6-5-12(20-9-7-16)11-2-1-8-19-11/h1-4,8,12H,5-7,9H2
InChIKeyNHJCPJXFEIQTJV-UHFFFAOYSA-N
MW372.31 g/mol
LogP4.42
Rot. Bonds2

About (5-bromofuran-2-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone

(5-bromofuran-2-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone (PubChem CID 90632750) has the molecular formula C14H14BrNO2S2 and a molecular weight of 372.31 g/mol. Its IUPAC name is (5-bromofuran-2-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(5-bromofuran-2-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
PubChem CID90632750
Molecular FormulaC14H14BrNO2S2
Molecular Weight372.31 g/mol
Exact Mass370.96
IUPAC Name(5-bromofuran-2-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
SMILESO=C(c1ccc(Br)o1)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C14H14BrNO2S2/c15-13-4-3-10(18-13)14(17)16-6-5-12(20-9-7-16)11-2-1-8-19-11/h1-4,8,12H,5-7,9H2
InChIKeyNHJCPJXFEIQTJV-UHFFFAOYSA-N
XLogP4.42
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-bromofuran-2-yl)-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
CID 99878861
(5-bromofuran-2-yl)-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone
CID 129357123
(4-morpholin-4-ylphenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632920
(4-methyl-1,3-thiazol-5-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632899
4-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)benzonitrile
CID 90632812
(5-cyclopropyl-1,2-oxazol-3-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632827
1-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]ethanone
CID 84581067
5-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-1H-pyridin-2-one
CID 90632577
(5-phenyl-1,2-oxazol-3-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632787
(2-chloro-6-fluorophenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632691
N,N-diethyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide
CID 90633015
N-propan-2-yl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide
CID 90633001

Frequently Asked Questions

What is the IUPAC name of (5-bromofuran-2-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
The IUPAC name of (5-bromofuran-2-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone (CID 90632750) is (5-bromofuran-2-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (5-bromofuran-2-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (5-bromofuran-2-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone is O=C(c1ccc(Br)o1)N1CCSC(c2cccs2)CC1.
What is the InChIKey of (5-bromofuran-2-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
The InChIKey is NHJCPJXFEIQTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2S2/c15-13-4-3-10(18-13)14(17)16-6-5-12(20-9-7-16)11-2-1-8-19-11/h1-4,8,12H,5-7,9H2.
What are the key properties of (5-bromofuran-2-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
(5-bromofuran-2-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone has a molecular weight of 372.31 g/mol, XLogP of 4.42, 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)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 90632750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).