(3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone

C20H17ClFN3O3S — CID 22196774

IUPAC(3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1sc2cc([N+](=O)[O-])ccc2c1Cl)N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C20H17ClFN3O3S/c21-18-16-5-4-15(25(27)28)11-17(16)29-19(18)20(26)24-8-6-23(7-9-24)12-13-2-1-3-14(22)10-13/h1-5,10-11H,6-9,12H2
InChIKeyMBWOPLFFOYXMSP-UHFFFAOYSA-N
MW433.89 g/mol
LogP4.56
Rot. Bonds4

About (3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone

(3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 22196774) has the molecular formula C20H17ClFN3O3S and a molecular weight of 433.89 g/mol. Its IUPAC name is (3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID22196774
Molecular FormulaC20H17ClFN3O3S
Molecular Weight433.89 g/mol
Exact Mass433.07
IUPAC Name(3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1sc2cc([N+](=O)[O-])ccc2c1Cl)N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C20H17ClFN3O3S/c21-18-16-5-4-15(25(27)28)11-17(16)29-19(18)20(26)24-8-6-23(7-9-24)12-13-2-1-3-14(22)10-13/h1-5,10-11H,6-9,12H2
InChIKeyMBWOPLFFOYXMSP-UHFFFAOYSA-N
XLogP4.56
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.89
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 22196767
(3,6-dichloro-1-benzothiophen-2-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 22196652
(3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-[[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone
CID 22196883
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3,6-dichloro-1-benzothiophen-2-yl)methanone
CID 22196754
2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2-chloro-5-nitrophenyl)acetamide
CID 22196869
(3-fluorophenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366487
N-(4-bromophenyl)-2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 22196826
2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 22196873
(3-chloro-1-benzothiophen-2-yl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone
CID 2892825
(3,6-dichloro-1-benzothiophen-2-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 22196659
[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(3-chloro-6-nitro-1-benzothiophen-2-yl)methanone
CID 22772750
(2,3-dichlorophenyl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19291232

Frequently Asked Questions

What is the IUPAC name of (3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone (CID 22196774) is (3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone is O=C(c1sc2cc([N+](=O)[O-])ccc2c1Cl)N1CCN(Cc2cccc(F)c2)CC1.
What is the InChIKey of (3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is MBWOPLFFOYXMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O3S/c21-18-16-5-4-15(25(27)28)11-17(16)29-19(18)20(26)24-8-6-23(7-9-24)12-13-2-1-3-14(22)10-13/h1-5,10-11H,6-9,12H2.
What are the key properties of (3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone?
(3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 433.89 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 22196774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).