4-(1H-imidazol-5-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane

C12H15N3O2S3 — CID 90633102

IUPAC4-(1H-imidazol-5-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane
SMILESO=S(=O)(c1cnc[nH]1)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C12H15N3O2S3/c16-20(17,12-8-13-9-14-12)15-4-3-11(19-7-5-15)10-2-1-6-18-10/h1-2,6,8-9,11H,3-5,7H2,(H,13,14)
InChIKeyVCLQZMKJMFDAQW-UHFFFAOYSA-N
MW329.47 g/mol
LogP2.34
Rot. Bonds3

About 4-(1H-imidazol-5-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane

4-(1H-imidazol-5-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane (PubChem CID 90633102) has the molecular formula C12H15N3O2S3 and a molecular weight of 329.47 g/mol. Its IUPAC name is 4-(1H-imidazol-5-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane.

Molecular Properties

Compound Name4-(1H-imidazol-5-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane
PubChem CID90633102
Molecular FormulaC12H15N3O2S3
Molecular Weight329.47 g/mol
Exact Mass329.03
IUPAC Name4-(1H-imidazol-5-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane
SMILESO=S(=O)(c1cnc[nH]1)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C12H15N3O2S3/c16-20(17,12-8-13-9-14-12)15-4-3-11(19-7-5-15)10-2-1-6-18-10/h1-2,6,8-9,11H,3-5,7H2,(H,13,14)
InChIKeyVCLQZMKJMFDAQW-UHFFFAOYSA-N
XLogP2.34
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1H-imidazol-5-ylsulfonyl)-7-(2-methylphenyl)-1,4-thiazepane
CID 90631518
4-(benzenesulfonyl)-7-thiophen-2-yl-1,4-thiazepane
CID 90633023
4-[(7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]benzonitrile
CID 90633110
4-(3-chloro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane
CID 90633068
4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane
CID 90633082
4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane
CID 90633133
methyl 4-[(7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]benzoate
CID 90633090
4-(2,5-dimethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane
CID 90633037
[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]methanamine;hydrochloride
CID 119963875
4-[(4-chlorophenyl)methylsulfonyl]-7-thiophen-2-yl-1,4-thiazepane
CID 90633092
1-(1H-imidazol-5-ylsulfonyl)pyrrolidine-3,4-diol
CID 106670954
(3S)-1-(1H-imidazol-5-ylsulfonyl)pyrrolidine-3-carboxylic acid
CID 129369823

Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-5-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane?
The IUPAC name of 4-(1H-imidazol-5-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane (CID 90633102) is 4-(1H-imidazol-5-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane.
What is the SMILES notation for 4-(1H-imidazol-5-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane?
The canonical SMILES for 4-(1H-imidazol-5-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane is O=S(=O)(c1cnc[nH]1)N1CCSC(c2cccs2)CC1.
What is the InChIKey of 4-(1H-imidazol-5-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane?
The InChIKey is VCLQZMKJMFDAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S3/c16-20(17,12-8-13-9-14-12)15-4-3-11(19-7-5-15)10-2-1-6-18-10/h1-2,6,8-9,11H,3-5,7H2,(H,13,14).
What are the key properties of 4-(1H-imidazol-5-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane?
4-(1H-imidazol-5-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane has a molecular weight of 329.47 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-5-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane is sourced from PubChem (CID 90633102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).