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

C14H13ClN2O2S — CID 28964338

IUPAC5-[4-(chloromethyl)-2-nitrophenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
SMILESO=[N+]([O-])c1cc(CCl)ccc1N1CCc2sccc2C1
InChIInChI=1S/C14H13ClN2O2S/c15-8-10-1-2-12(13(7-10)17(18)19)16-5-3-14-11(9-16)4-6-20-14/h1-2,4,6-7H,3,5,8-9H2
InChIKeyNDCMOHRBFXHWRN-UHFFFAOYSA-N
MW308.79 g/mol
LogP3.96
Rot. Bonds3

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

5-[4-(chloromethyl)-2-nitrophenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine (PubChem CID 28964338) has the molecular formula C14H13ClN2O2S and a molecular weight of 308.79 g/mol. Its IUPAC name is 5-[4-(chloromethyl)-2-nitrophenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine.

Molecular Properties

Compound Name5-[4-(chloromethyl)-2-nitrophenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
PubChem CID28964338
Molecular FormulaC14H13ClN2O2S
Molecular Weight308.79 g/mol
Exact Mass308.04
IUPAC Name5-[4-(chloromethyl)-2-nitrophenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
SMILESO=[N+]([O-])c1cc(CCl)ccc1N1CCc2sccc2C1
InChIInChI=1S/C14H13ClN2O2S/c15-8-10-1-2-12(13(7-10)17(18)19)16-5-3-14-11(9-16)4-6-20-14/h1-2,4,6-7H,3,5,8-9H2
InChIKeyNDCMOHRBFXHWRN-UHFFFAOYSA-N
XLogP3.96
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 ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(chloromethyl)-2-nitrophenyl]-4-methylpiperazine
CID 28964294
5-[(4-chloro-3-nitrophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 43350268
1-[4-(chloromethyl)-2-nitrophenyl]-4,4-dimethylpiperidine
CID 55154976
8-[4-(chloromethyl)-2-nitrophenyl]-8-azaspiro[4.5]decane
CID 63566586
1-[4-(chloromethyl)-2-nitrophenyl]-3-methylpiperidine
CID 43122182
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-nitrobenzenesulfonamide
CID 26040101
1-[4-(chloromethyl)-2-nitrophenyl]-4-methoxypiperidine
CID 43373094
1-[4-(chloromethyl)-2-nitrophenyl]-4-(2-methylpropyl)piperazine
CID 62775688
5-(bromomethyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzonitrile
CID 114063518
1-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-nitrophenyl]piperazin-1-yl]ethanone
CID 46700231
5-[4-(chloromethyl)-6-methyl-2-pyridinyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 113378829
1-[4-(chloromethyl)-2-nitrophenyl]-3-propan-2-ylpyrrolidine
CID 113418081

Frequently Asked Questions

What is the IUPAC name of 5-[4-(chloromethyl)-2-nitrophenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The IUPAC name of 5-[4-(chloromethyl)-2-nitrophenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine (CID 28964338) is 5-[4-(chloromethyl)-2-nitrophenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine.
What is the SMILES notation for 5-[4-(chloromethyl)-2-nitrophenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The canonical SMILES for 5-[4-(chloromethyl)-2-nitrophenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine is O=[N+]([O-])c1cc(CCl)ccc1N1CCc2sccc2C1.
What is the InChIKey of 5-[4-(chloromethyl)-2-nitrophenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The InChIKey is NDCMOHRBFXHWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S/c15-8-10-1-2-12(13(7-10)17(18)19)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-(chloromethyl)-2-nitrophenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine?
5-[4-(chloromethyl)-2-nitrophenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine has a molecular weight of 308.79 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(chloromethyl)-2-nitrophenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine is sourced from PubChem (CID 28964338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).