(2-chloro-6-fluorophenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone

C16H15ClFNOS2 — CID 90632691

IUPAC(2-chloro-6-fluorophenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
SMILESO=C(c1c(F)cccc1Cl)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C16H15ClFNOS2/c17-11-3-1-4-12(18)15(11)16(20)19-7-6-14(22-10-8-19)13-5-2-9-21-13/h1-5,9,14H,6-8,10H2
InChIKeyAWXZQQMINPXARL-UHFFFAOYSA-N
MW355.89 g/mol
LogP4.86
Rot. Bonds2

About (2-chloro-6-fluorophenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone

(2-chloro-6-fluorophenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone (PubChem CID 90632691) has the molecular formula C16H15ClFNOS2 and a molecular weight of 355.89 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
PubChem CID90632691
Molecular FormulaC16H15ClFNOS2
Molecular Weight355.89 g/mol
Exact Mass355.03
IUPAC Name(2-chloro-6-fluorophenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
SMILESO=C(c1c(F)cccc1Cl)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C16H15ClFNOS2/c17-11-3-1-4-12(18)15(11)16(20)19-7-6-14(22-10-8-19)13-5-2-9-21-13/h1-5,9,14H,6-8,10H2
InChIKeyAWXZQQMINPXARL-UHFFFAOYSA-N
XLogP4.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.89
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-chloro-6-fluorophenyl)-[4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 110289794
(5-chloro-2-nitrophenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632699
(2-chloro-6-fluorophenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 4801929
(2-chloro-6-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 110749738
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
2-(2,4-difluorophenyl)-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone
CID 90632904
(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-methyl-1,3-thiazol-5-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632899
(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

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
The IUPAC name of (2-chloro-6-fluorophenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone (CID 90632691) is (2-chloro-6-fluorophenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (2-chloro-6-fluorophenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (2-chloro-6-fluorophenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone is O=C(c1c(F)cccc1Cl)N1CCSC(c2cccs2)CC1.
What is the InChIKey of (2-chloro-6-fluorophenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
The InChIKey is AWXZQQMINPXARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNOS2/c17-11-3-1-4-12(18)15(11)16(20)19-7-6-14(22-10-8-19)13-5-2-9-21-13/h1-5,9,14H,6-8,10H2.
What are the key properties of (2-chloro-6-fluorophenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
(2-chloro-6-fluorophenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone has a molecular weight of 355.89 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 90632691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).