3,4-dihydro-1H-isoquinolin-2-yl-(5-nitro-1-benzothiophen-2-yl)methanone

C18H14N2O3S — CID 5006569

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-(5-nitro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2cc([N+](=O)[O-])ccc2s1)N1CCc2ccccc2C1
InChIInChI=1S/C18H14N2O3S/c21-18(19-8-7-12-3-1-2-4-13(12)11-19)17-10-14-9-15(20(22)23)5-6-16(14)24-17/h1-6,9-10H,7-8,11H2
InChIKeyRVNYDEFWVZBKLK-UHFFFAOYSA-N
MW338.39 g/mol
LogP4.01
Rot. Bonds2

About 3,4-dihydro-1H-isoquinolin-2-yl-(5-nitro-1-benzothiophen-2-yl)methanone

3,4-dihydro-1H-isoquinolin-2-yl-(5-nitro-1-benzothiophen-2-yl)methanone (PubChem CID 5006569) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-(5-nitro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-(5-nitro-1-benzothiophen-2-yl)methanone
PubChem CID5006569
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-(5-nitro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2cc([N+](=O)[O-])ccc2s1)N1CCc2ccccc2C1
InChIInChI=1S/C18H14N2O3S/c21-18(19-8-7-12-3-1-2-4-13(12)11-19)17-10-14-9-15(20(22)23)5-6-16(14)24-17/h1-6,9-10H,7-8,11H2
InChIKeyRVNYDEFWVZBKLK-UHFFFAOYSA-N
XLogP4.01
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 54.01
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-aminopiperidin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119374130
1,4-diazepan-1-yl-(5-nitro-1-benzothiophen-2-yl)methanone
CID 119415603
ethyl 4-(5-nitro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
CID 2336992
CID 131866422
CID 131866422
(2-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 136513963
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 120658742
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone
CID 9489435
5-methyl-1-(5-nitro-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 122119411
4-(5-nitro-1-benzothiophene-2-carbonyl)-1,3-dihydroquinoxalin-2-one
CID 16863942
(4-methyl-2-phenylpiperazin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone
CID 46533962
1-benzothiophen-2-yl-(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 122162030
1-(1-benzothiophen-3-yl)-3-[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 25098829

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(5-nitro-1-benzothiophen-2-yl)methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(5-nitro-1-benzothiophen-2-yl)methanone (CID 5006569) is 3,4-dihydro-1H-isoquinolin-2-yl-(5-nitro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-(5-nitro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-(5-nitro-1-benzothiophen-2-yl)methanone is O=C(c1cc2cc([N+](=O)[O-])ccc2s1)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-(5-nitro-1-benzothiophen-2-yl)methanone?
The InChIKey is RVNYDEFWVZBKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3S/c21-18(19-8-7-12-3-1-2-4-13(12)11-19)17-10-14-9-15(20(22)23)5-6-16(14)24-17/h1-6,9-10H,7-8,11H2.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-(5-nitro-1-benzothiophen-2-yl)methanone?
3,4-dihydro-1H-isoquinolin-2-yl-(5-nitro-1-benzothiophen-2-yl)methanone has a molecular weight of 338.39 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-(5-nitro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 5006569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).