(3-chloro-1-benzothiophen-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C19H16ClN3O3S — CID 2892428

IUPAC(3-chloro-1-benzothiophen-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1sc2ccccc2c1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H16ClN3O3S/c20-17-15-3-1-2-4-16(15)27-18(17)19(24)22-11-9-21(10-12-22)13-5-7-14(8-6-13)23(25)26/h1-8H,9-12H2
InChIKeyKRGZPYONZRAXLJ-UHFFFAOYSA-N
MW401.88 g/mol
LogP4.43
Rot. Bonds3

About (3-chloro-1-benzothiophen-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone

(3-chloro-1-benzothiophen-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 2892428) has the molecular formula C19H16ClN3O3S and a molecular weight of 401.88 g/mol. Its IUPAC name is (3-chloro-1-benzothiophen-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-1-benzothiophen-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID2892428
Molecular FormulaC19H16ClN3O3S
Molecular Weight401.88 g/mol
Exact Mass401.06
IUPAC Name(3-chloro-1-benzothiophen-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1sc2ccccc2c1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H16ClN3O3S/c20-17-15-3-1-2-4-16(15)27-18(17)19(24)22-11-9-21(10-12-22)13-5-7-14(8-6-13)23(25)26/h1-8H,9-12H2
InChIKeyKRGZPYONZRAXLJ-UHFFFAOYSA-N
XLogP4.43
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-1-benzothiophen-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (3-chloro-1-benzothiophen-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 2892428) is (3-chloro-1-benzothiophen-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-chloro-1-benzothiophen-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-chloro-1-benzothiophen-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is O=C(c1sc2ccccc2c1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (3-chloro-1-benzothiophen-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is KRGZPYONZRAXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O3S/c20-17-15-3-1-2-4-16(15)27-18(17)19(24)22-11-9-21(10-12-22)13-5-7-14(8-6-13)23(25)26/h1-8H,9-12H2.
What are the key properties of (3-chloro-1-benzothiophen-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
(3-chloro-1-benzothiophen-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 401.88 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1-benzothiophen-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2892428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).