(5-bromofuran-2-yl)-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone

C14H14BrNO4S2 — CID 129357123

IUPAC(5-bromofuran-2-yl)-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1ccc(Br)o1)N1CC[C@@H](c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C14H14BrNO4S2/c15-13-4-3-10(20-13)14(17)16-6-5-12(11-2-1-8-21-11)22(18,19)9-7-16/h1-4,8,12H,5-7,9H2/t12-/m0/s1
InChIKeyMIMDEVYOIQZJFR-LBPRGKRZSA-N
MW404.31 g/mol
LogP3.11
Rot. Bonds2

About (5-bromofuran-2-yl)-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone

(5-bromofuran-2-yl)-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone (PubChem CID 129357123) has the molecular formula C14H14BrNO4S2 and a molecular weight of 404.31 g/mol. Its IUPAC name is (5-bromofuran-2-yl)-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name(5-bromofuran-2-yl)-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone
PubChem CID129357123
Molecular FormulaC14H14BrNO4S2
Molecular Weight404.31 g/mol
Exact Mass402.95
IUPAC Name(5-bromofuran-2-yl)-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1ccc(Br)o1)N1CC[C@@H](c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C14H14BrNO4S2/c15-13-4-3-10(20-13)14(17)16-6-5-12(11-2-1-8-21-11)22(18,19)9-7-16/h1-4,8,12H,5-7,9H2/t12-/m0/s1
InChIKeyMIMDEVYOIQZJFR-LBPRGKRZSA-N
XLogP3.11
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5-bromofuran-2-yl)-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-bromofuran-2-yl)-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone?
The IUPAC name of (5-bromofuran-2-yl)-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone (CID 129357123) is (5-bromofuran-2-yl)-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for (5-bromofuran-2-yl)-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for (5-bromofuran-2-yl)-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone is O=C(c1ccc(Br)o1)N1CC[C@@H](c2cccs2)S(=O)(=O)CC1.
What is the InChIKey of (5-bromofuran-2-yl)-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone?
The InChIKey is MIMDEVYOIQZJFR-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H14BrNO4S2/c15-13-4-3-10(20-13)14(17)16-6-5-12(11-2-1-8-21-11)22(18,19)9-7-16/h1-4,8,12H,5-7,9H2/t12-/m0/s1.
What are the key properties of (5-bromofuran-2-yl)-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone?
(5-bromofuran-2-yl)-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone has a molecular weight of 404.31 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromofuran-2-yl)-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 129357123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).