(3-chloro-6-nitro-1-benzothiophen-2-yl)-(3-methylpiperidin-1-yl)methanone

C15H15ClN2O3S — CID 2867623

IUPAC(3-chloro-6-nitro-1-benzothiophen-2-yl)-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)C1
InChIInChI=1S/C15H15ClN2O3S/c1-9-3-2-6-17(8-9)15(19)14-13(16)11-5-4-10(18(20)21)7-12(11)22-14/h4-5,7,9H,2-3,6,8H2,1H3
InChIKeyAIIBDHVBUAAFRX-UHFFFAOYSA-N
MW338.82 g/mol
LogP4.34
Rot. Bonds2

About (3-chloro-6-nitro-1-benzothiophen-2-yl)-(3-methylpiperidin-1-yl)methanone

(3-chloro-6-nitro-1-benzothiophen-2-yl)-(3-methylpiperidin-1-yl)methanone (PubChem CID 2867623) has the molecular formula C15H15ClN2O3S and a molecular weight of 338.82 g/mol. Its IUPAC name is (3-chloro-6-nitro-1-benzothiophen-2-yl)-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(3-chloro-6-nitro-1-benzothiophen-2-yl)-(3-methylpiperidin-1-yl)methanone
PubChem CID2867623
Molecular FormulaC15H15ClN2O3S
Molecular Weight338.82 g/mol
Exact Mass338.05
IUPAC Name(3-chloro-6-nitro-1-benzothiophen-2-yl)-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)C1
InChIInChI=1S/C15H15ClN2O3S/c1-9-3-2-6-17(8-9)15(19)14-13(16)11-5-4-10(18(20)21)7-12(11)22-14/h4-5,7,9H,2-3,6,8H2,1H3
InChIKeyAIIBDHVBUAAFRX-UHFFFAOYSA-N
XLogP4.34
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-({3-Chloro-6-nitro-1-benzothien-2-yl}carbonyl)morpholine
CID 691338
3-chloro-N-cyclopropyl-6-nitro-1-benzothiophene-2-carboxamide
CID 831416
3-chloro-6-nitro-N,N-diisopropyl-1-benzothiophene-2-carboxamide
CID 904172
1-[(3-Chloro-6-nitro-1-benzothien-2-yl)carbonyl]piperidine
CID 2053883
Piperidine, 1-[(5-nitrobenzo[b]thien-2-yl)carbonyl]-
CID 3529867
N,N-diethyl-5-nitro-1-benzothiophene-2-carboxamide
CID 1479969
3-chloro-N-[3-(4-morpholinyl)propyl]-6-nitro-1-benzothiophene-2-carboxamide
CID 2225472
3-chloro-6-nitro-N-(1,2,2-trimethylpropyl)-1-benzothiophene-2-carboxamide
CID 2971539
3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 2796766
3-chloro-N-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]-6-nitro-1-benzothiophene-2-carboxamide;hydrochloride
CID 60153848
3-Chloro-6-nitro-1-benzothiophene-2-carboxamide
CID 874677
3-chloro-6-nitro-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide
CID 1350163

Frequently Asked Questions

What is the IUPAC name of (3-chloro-6-nitro-1-benzothiophen-2-yl)-(3-methylpiperidin-1-yl)methanone?
The IUPAC name of (3-chloro-6-nitro-1-benzothiophen-2-yl)-(3-methylpiperidin-1-yl)methanone (CID 2867623) is (3-chloro-6-nitro-1-benzothiophen-2-yl)-(3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (3-chloro-6-nitro-1-benzothiophen-2-yl)-(3-methylpiperidin-1-yl)methanone?
The canonical SMILES for (3-chloro-6-nitro-1-benzothiophen-2-yl)-(3-methylpiperidin-1-yl)methanone is CC1CCCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)C1.
What is the InChIKey of (3-chloro-6-nitro-1-benzothiophen-2-yl)-(3-methylpiperidin-1-yl)methanone?
The InChIKey is AIIBDHVBUAAFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3S/c1-9-3-2-6-17(8-9)15(19)14-13(16)11-5-4-10(18(20)21)7-12(11)22-14/h4-5,7,9H,2-3,6,8H2,1H3.
What are the key properties of (3-chloro-6-nitro-1-benzothiophen-2-yl)-(3-methylpiperidin-1-yl)methanone?
(3-chloro-6-nitro-1-benzothiophen-2-yl)-(3-methylpiperidin-1-yl)methanone has a molecular weight of 338.82 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-6-nitro-1-benzothiophen-2-yl)-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 2867623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).