5-[(4-chloro-3-nitrophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine

C14H13ClN2O2S — CID 43350268

IUPAC5-[(4-chloro-3-nitrophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
SMILESO=[N+]([O-])c1cc(CN2CCc3sccc3C2)ccc1Cl
InChIInChI=1S/C14H13ClN2O2S/c15-12-2-1-10(7-13(12)17(18)19)8-16-5-3-14-11(9-16)4-6-20-14/h1-2,4,6-7H,3,5,8-9H2
InChIKeyOZSVZNKCYLVIFG-UHFFFAOYSA-N
MW308.79 g/mol
LogP3.87
Rot. Bonds3

About 5-[(4-chloro-3-nitrophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine

5-[(4-chloro-3-nitrophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine (PubChem CID 43350268) has the molecular formula C14H13ClN2O2S and a molecular weight of 308.79 g/mol. Its IUPAC name is 5-[(4-chloro-3-nitrophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine.

Molecular Properties

Compound Name5-[(4-chloro-3-nitrophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
PubChem CID43350268
Molecular FormulaC14H13ClN2O2S
Molecular Weight308.79 g/mol
Exact Mass308.04
IUPAC Name5-[(4-chloro-3-nitrophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
SMILESO=[N+]([O-])c1cc(CN2CCc3sccc3C2)ccc1Cl
InChIInChI=1S/C14H13ClN2O2S/c15-12-2-1-10(7-13(12)17(18)19)8-16-5-3-14-11(9-16)4-6-20-14/h1-2,4,6-7H,3,5,8-9H2
InChIKeyOZSVZNKCYLVIFG-UHFFFAOYSA-N
XLogP3.87
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 53.87
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

5-[(3,4-dichlorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;hydrochloride
CID 3041286
5-[(2-nitrophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 3041301
2,6-dichloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)aniline
CID 82832751
6-[(4-chloro-3-nitrophenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919460
5-[4-(chloromethyl)-2-nitrophenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 28964338
2-[(4-chloro-3-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 43620358
5-[(2-chlorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;hydron;chloride
CID 657310
[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-2-pyridinyl]methanamine
CID 63887644
1-[(4-chloro-3-nitrophenyl)methyl]-4-ethyl-4-methylpiperidine
CID 63480223
5-[(3,5-dimethoxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 3041283
2-[(4-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione
CID 18621850
1-[(4-chloro-3-nitrophenyl)methyl]-3-methylpiperazine
CID 113335445

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-3-nitrophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The IUPAC name of 5-[(4-chloro-3-nitrophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine (CID 43350268) is 5-[(4-chloro-3-nitrophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine.
What is the SMILES notation for 5-[(4-chloro-3-nitrophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The canonical SMILES for 5-[(4-chloro-3-nitrophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine is O=[N+]([O-])c1cc(CN2CCc3sccc3C2)ccc1Cl.
What is the InChIKey of 5-[(4-chloro-3-nitrophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The InChIKey is OZSVZNKCYLVIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S/c15-12-2-1-10(7-13(12)17(18)19)8-16-5-3-14-11(9-16)4-6-20-14/h1-2,4,6-7H,3,5,8-9H2.
What are the key properties of 5-[(4-chloro-3-nitrophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine?
5-[(4-chloro-3-nitrophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine has a molecular weight of 308.79 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-3-nitrophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine is sourced from PubChem (CID 43350268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).