4-methyl-5-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine

C20H25N3O4S2 — CID 154749489

IUPAC4-methyl-5-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
SMILESCC1CCN(S(=O)(=O)c2ccc(N3CCc4sccc4C3C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H25N3O4S2/c1-14-5-9-21(10-6-14)29(26,27)16-3-4-18(19(13-16)23(24)25)22-11-7-20-17(15(22)2)8-12-28-20/h3-4,8,12-15H,5-7,9-11H2,1-2H3
InChIKeyQSHKMFXTAADCSK-UHFFFAOYSA-N
MW435.57 g/mol
LogP4.20
Rot. Bonds4

About 4-methyl-5-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine

4-methyl-5-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine (PubChem CID 154749489) has the molecular formula C20H25N3O4S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 4-methyl-5-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine.

Molecular Properties

Compound Name4-methyl-5-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
PubChem CID154749489
Molecular FormulaC20H25N3O4S2
Molecular Weight435.57 g/mol
Exact Mass435.13
IUPAC Name4-methyl-5-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
SMILESCC1CCN(S(=O)(=O)c2ccc(N3CCc4sccc4C3C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H25N3O4S2/c1-14-5-9-21(10-6-14)29(26,27)16-3-4-18(19(13-16)23(24)25)22-11-7-20-17(15(22)2)8-12-28-20/h3-4,8,12-15H,5-7,9-11H2,1-2H3
InChIKeyQSHKMFXTAADCSK-UHFFFAOYSA-N
XLogP4.20
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-[4-[2-(furan-2-yl)-4-methylpiperidin-1-yl]-3-nitrophenyl]sulfonyl-4-methylpiperazine
CID 133334681
1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-diazepan-1-ium
CID 9311501
1-[5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-nitrothiophen-2-yl]ethanone
CID 115964101
N-methyl-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-nitroaniline
CID 80789876
ethyl 1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxylate
CID 17476824
(2S)-2-ethyl-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidine
CID 9186727
1-[4-(2-fluorophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperidine
CID 9212946
3-[(3R)-1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 27869333
(4-methylpiperidin-1-yl)-[1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanone
CID 16960891
2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-5-nitropyrimidin-4-amine
CID 97189194
1-[4-(3-fluorophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperidine
CID 9279486
3-fluoro-4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)aniline
CID 55011052

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The IUPAC name of 4-methyl-5-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine (CID 154749489) is 4-methyl-5-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine.
What is the SMILES notation for 4-methyl-5-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The canonical SMILES for 4-methyl-5-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine is CC1CCN(S(=O)(=O)c2ccc(N3CCc4sccc4C3C)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 4-methyl-5-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The InChIKey is QSHKMFXTAADCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S2/c1-14-5-9-21(10-6-14)29(26,27)16-3-4-18(19(13-16)23(24)25)22-11-7-20-17(15(22)2)8-12-28-20/h3-4,8,12-15H,5-7,9-11H2,1-2H3.
What are the key properties of 4-methyl-5-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine?
4-methyl-5-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine has a molecular weight of 435.57 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine is sourced from PubChem (CID 154749489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).