2-(2-chloro-4-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone

C15H14ClN3O3S — CID 133285238

IUPAC2-(2-chloro-4-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
SMILESO=C(CNc1ccc([N+](=O)[O-])cc1Cl)N1CCc2sccc2C1
InChIInChI=1S/C15H14ClN3O3S/c16-12-7-11(19(21)22)1-2-13(12)17-8-15(20)18-5-3-14-10(9-18)4-6-23-14/h1-2,4,6-7,17H,3,5,8-9H2
InChIKeyQWBLEXKJFFNTNP-UHFFFAOYSA-N
MW351.82 g/mol
LogP3.31
Rot. Bonds4

About 2-(2-chloro-4-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone

2-(2-chloro-4-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone (PubChem CID 133285238) has the molecular formula C15H14ClN3O3S and a molecular weight of 351.82 g/mol. Its IUPAC name is 2-(2-chloro-4-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone.

Molecular Properties

Compound Name2-(2-chloro-4-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
PubChem CID133285238
Molecular FormulaC15H14ClN3O3S
Molecular Weight351.82 g/mol
Exact Mass351.04
IUPAC Name2-(2-chloro-4-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
SMILESO=C(CNc1ccc([N+](=O)[O-])cc1Cl)N1CCc2sccc2C1
InChIInChI=1S/C15H14ClN3O3S/c16-12-7-11(19(21)22)1-2-13(12)17-8-15(20)18-5-3-14-10(9-18)4-6-23-14/h1-2,4,6-7,17H,3,5,8-9H2
InChIKeyQWBLEXKJFFNTNP-UHFFFAOYSA-N
XLogP3.31
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.82
LogP ≤ 53.31
H-Bond Donors ≤ 51
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

2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-5-nitrobenzamide
CID 133285127
2-(4-chloro-2-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 133285240
4-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-3-nitrobenzonitrile
CID 133285288
2-(3-chloro-4-methylanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 43388490
2-(2-bromo-4-methylanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 37253834
2-[(2-chloro-4-pyridinyl)amino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 133360999
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(methylamino)ethanone;hydrochloride
CID 119700093
methyl 2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-4,5-dimethoxybenzoate
CID 41390300
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(3-ethylanilino)ethanone
CID 43388508
[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18286142
2-[(2-chloro-4-nitroanilino)methyl]-2-ethylbutanoic acid
CID 115430067
3-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]propanoic acid
CID 43466234

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The IUPAC name of 2-(2-chloro-4-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone (CID 133285238) is 2-(2-chloro-4-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone.
What is the SMILES notation for 2-(2-chloro-4-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The canonical SMILES for 2-(2-chloro-4-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone is O=C(CNc1ccc([N+](=O)[O-])cc1Cl)N1CCc2sccc2C1.
What is the InChIKey of 2-(2-chloro-4-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The InChIKey is QWBLEXKJFFNTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O3S/c16-12-7-11(19(21)22)1-2-13(12)17-8-15(20)18-5-3-14-10(9-18)4-6-23-14/h1-2,4,6-7,17H,3,5,8-9H2.
What are the key properties of 2-(2-chloro-4-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
2-(2-chloro-4-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone has a molecular weight of 351.82 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone is sourced from PubChem (CID 133285238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).