4-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)benzonitrile

C17H16N2OS2 — CID 90632812

IUPAC4-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCSC(c3cccs3)CC2)cc1
InChIInChI=1S/C17H16N2OS2/c18-12-13-3-5-14(6-4-13)17(20)19-8-7-16(22-11-9-19)15-2-1-10-21-15/h1-6,10,16H,7-9,11H2
InChIKeyQXNTUFURPSTDOX-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.94
Rot. Bonds2

About 4-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)benzonitrile

4-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)benzonitrile (PubChem CID 90632812) has the molecular formula C17H16N2OS2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 4-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)benzonitrile.

Molecular Properties

Compound Name4-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)benzonitrile
PubChem CID90632812
Molecular FormulaC17H16N2OS2
Molecular Weight328.46 g/mol
Exact Mass328.07
IUPAC Name4-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCSC(c3cccs3)CC2)cc1
InChIInChI=1S/C17H16N2OS2/c18-12-13-3-5-14(6-4-13)17(20)19-8-7-16(22-11-9-19)15-2-1-10-21-15/h1-6,10,16H,7-9,11H2
InChIKeyQXNTUFURPSTDOX-UHFFFAOYSA-N
XLogP3.94
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-morpholin-4-ylphenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632920
5-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-1H-pyridin-2-one
CID 90632577
4-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]benzonitrile
CID 90631757
4-[(7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]benzonitrile
CID 90633110
(7-thiophen-2-yl-1,4-thiazepan-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 90632884
N,N-diethyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide
CID 90633015
(5-bromofuran-2-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632750
(4-methyl-1,3-thiazol-5-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632899
(2-chloro-6-fluorophenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632691
2,2-diphenyl-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone
CID 90632738
N-propan-2-yl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide
CID 90633001
(5-cyclopropyl-1,2-oxazol-3-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632827

Frequently Asked Questions

What is the IUPAC name of 4-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)benzonitrile?
The IUPAC name of 4-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)benzonitrile (CID 90632812) is 4-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)benzonitrile.
What is the SMILES notation for 4-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)benzonitrile?
The canonical SMILES for 4-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)benzonitrile is N#Cc1ccc(C(=O)N2CCSC(c3cccs3)CC2)cc1.
What is the InChIKey of 4-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)benzonitrile?
The InChIKey is QXNTUFURPSTDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS2/c18-12-13-3-5-14(6-4-13)17(20)19-8-7-16(22-11-9-19)15-2-1-10-21-15/h1-6,10,16H,7-9,11H2.
What are the key properties of 4-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)benzonitrile?
4-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)benzonitrile has a molecular weight of 328.46 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)benzonitrile is sourced from PubChem (CID 90632812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).