2,2-diphenyl-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone

C23H23NOS2 — CID 90632738

IUPAC2,2-diphenyl-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone
SMILESO=C(C(c1ccccc1)c1ccccc1)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C23H23NOS2/c25-23(24-14-13-21(27-17-15-24)20-12-7-16-26-20)22(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-12,16,21-22H,13-15,17H2
InChIKeyXGGSENSSMQNOEU-UHFFFAOYSA-N
MW393.58 g/mol
LogP5.59
Rot. Bonds4

About 2,2-diphenyl-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone

2,2-diphenyl-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone (PubChem CID 90632738) has the molecular formula C23H23NOS2 and a molecular weight of 393.58 g/mol. Its IUPAC name is 2,2-diphenyl-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone.

Molecular Properties

Compound Name2,2-diphenyl-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone
PubChem CID90632738
Molecular FormulaC23H23NOS2
Molecular Weight393.58 g/mol
Exact Mass393.12
IUPAC Name2,2-diphenyl-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone
SMILESO=C(C(c1ccccc1)c1ccccc1)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C23H23NOS2/c25-23(24-14-13-21(27-17-15-24)20-12-7-16-26-20)22(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-12,16,21-22H,13-15,17H2
InChIKeyXGGSENSSMQNOEU-UHFFFAOYSA-N
XLogP5.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.58
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]benzamide
CID 90632575
2,2-diphenyl-1-(2-thiophen-2-yl-1,3-thiazolidin-3-yl)ethanone
CID 5210952
N-propan-2-yl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide
CID 90633001
N,N-diethyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide
CID 90633015
N-cyclohexyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide
CID 90632960
(5-phenyl-1,2-oxazol-3-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632787
2-hydroxy-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-phenylethanone
CID 90631305
(3-phenyl-1H-pyrazol-5-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632597
4-(benzenesulfonyl)-7-thiophen-2-yl-1,4-thiazepane
CID 90633023
4-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)benzonitrile
CID 90632812
(5-bromofuran-2-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632750
1H-indol-2-yl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632581

Frequently Asked Questions

What is the IUPAC name of 2,2-diphenyl-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone?
The IUPAC name of 2,2-diphenyl-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone (CID 90632738) is 2,2-diphenyl-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone.
What is the SMILES notation for 2,2-diphenyl-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone?
The canonical SMILES for 2,2-diphenyl-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone is O=C(C(c1ccccc1)c1ccccc1)N1CCSC(c2cccs2)CC1.
What is the InChIKey of 2,2-diphenyl-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone?
The InChIKey is XGGSENSSMQNOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NOS2/c25-23(24-14-13-21(27-17-15-24)20-12-7-16-26-20)22(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-12,16,21-22H,13-15,17H2.
What are the key properties of 2,2-diphenyl-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone?
2,2-diphenyl-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone has a molecular weight of 393.58 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diphenyl-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone is sourced from PubChem (CID 90632738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).