5-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-1H-pyridin-2-one

C15H16N2O2S2 — CID 90632577

IUPAC5-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-1H-pyridin-2-one
SMILESO=C(c1ccc(=O)[nH]c1)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C15H16N2O2S2/c18-14-4-3-11(10-16-14)15(19)17-6-5-13(21-9-7-17)12-2-1-8-20-12/h1-4,8,10,13H,5-7,9H2,(H,16,18)
InChIKeySCRGICZIXDZJEL-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.76
Rot. Bonds2

About 5-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-1H-pyridin-2-one

5-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-1H-pyridin-2-one (PubChem CID 90632577) has the molecular formula C15H16N2O2S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 5-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name5-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-1H-pyridin-2-one
PubChem CID90632577
Molecular FormulaC15H16N2O2S2
Molecular Weight320.44 g/mol
Exact Mass320.07
IUPAC Name5-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-1H-pyridin-2-one
SMILESO=C(c1ccc(=O)[nH]c1)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C15H16N2O2S2/c18-14-4-3-11(10-16-14)15(19)17-6-5-13(21-9-7-17)12-2-1-8-20-12/h1-4,8,10,13H,5-7,9H2,(H,16,18)
InChIKeySCRGICZIXDZJEL-UHFFFAOYSA-N
XLogP2.76
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)benzonitrile
CID 90632812
(4-morpholin-4-ylphenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632920
5-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one
CID 90631563
5-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one
CID 90630525
(7-thiophen-2-yl-1,4-thiazepan-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 90632884
5-(2-methylthiomorpholine-4-carbonyl)-1H-pyridin-2-one
CID 115611728
(5-bromofuran-2-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632750
(5-cyclopropyl-1,2-oxazol-3-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632827
1H-indol-2-yl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632581
(4-methyl-1,3-thiazol-5-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632899
(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

Frequently Asked Questions

What is the IUPAC name of 5-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-1H-pyridin-2-one?
The IUPAC name of 5-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-1H-pyridin-2-one (CID 90632577) is 5-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-1H-pyridin-2-one.
What is the SMILES notation for 5-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-1H-pyridin-2-one?
The canonical SMILES for 5-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-1H-pyridin-2-one is O=C(c1ccc(=O)[nH]c1)N1CCSC(c2cccs2)CC1.
What is the InChIKey of 5-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-1H-pyridin-2-one?
The InChIKey is SCRGICZIXDZJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S2/c18-14-4-3-11(10-16-14)15(19)17-6-5-13(21-9-7-17)12-2-1-8-20-12/h1-4,8,10,13H,5-7,9H2,(H,16,18).
What are the key properties of 5-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-1H-pyridin-2-one?
5-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-1H-pyridin-2-one has a molecular weight of 320.44 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-1H-pyridin-2-one is sourced from PubChem (CID 90632577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).