N-(2-methyl-3-nitrophenyl)-2-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide

C20H19N3O3S2 — CID 17491914

IUPACN-(2-methyl-3-nitrophenyl)-2-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide
SMILESCc1c(NC(=O)CN2CCc3sccc3C2c2cccs2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H19N3O3S2/c1-13-15(4-2-5-16(13)23(25)26)21-19(24)12-22-9-7-17-14(8-11-28-17)20(22)18-6-3-10-27-18/h2-6,8,10-11,20H,7,9,12H2,1H3,(H,21,24)
InChIKeyJULQJGNSZNXRAL-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.61
Rot. Bonds5

About N-(2-methyl-3-nitrophenyl)-2-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide

N-(2-methyl-3-nitrophenyl)-2-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide (PubChem CID 17491914) has the molecular formula C20H19N3O3S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-(2-methyl-3-nitrophenyl)-2-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide.

Molecular Properties

Compound NameN-(2-methyl-3-nitrophenyl)-2-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide
PubChem CID17491914
Molecular FormulaC20H19N3O3S2
Molecular Weight413.52 g/mol
Exact Mass413.09
IUPAC NameN-(2-methyl-3-nitrophenyl)-2-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide
SMILESCc1c(NC(=O)CN2CCc3sccc3C2c2cccs2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H19N3O3S2/c1-13-15(4-2-5-16(13)23(25)26)21-19(24)12-22-9-7-17-14(8-11-28-17)20(22)18-6-3-10-27-18/h2-6,8,10-11,20H,7,9,12H2,1H3,(H,21,24)
InChIKeyJULQJGNSZNXRAL-UHFFFAOYSA-N
XLogP4.61
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.61
H-Bond Donors ≤ 51
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

N-(2,3-dimethylphenyl)-2-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetamide
CID 9128676
N-(2-methoxyphenyl)-2-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetamide
CID 9128861
methyl 3-[[2-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]amino]thiophene-2-carboxylate
CID 51708147
N-(3-methylphenyl)-2-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetamide
CID 9128705
N-(5-chloro-2-methylphenyl)-2-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetamide
CID 9128720
N-phenyl-2-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetamide
CID 9128634
N-(2,4-dichlorophenyl)-2-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide
CID 45281412
N-(2,4-dimethoxyphenyl)-2-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetamide
CID 9128994
N-(3-cyanothiophen-2-yl)-2-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetamide
CID 9129148
N-(4-chlorophenyl)-2-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetamide
CID 9128889
N-(methylcarbamoyl)-2-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetamide
CID 9129159
N-(3-fluorophenyl)-2-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetamide
CID 9129014

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-nitrophenyl)-2-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide?
The IUPAC name of N-(2-methyl-3-nitrophenyl)-2-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide (CID 17491914) is N-(2-methyl-3-nitrophenyl)-2-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide.
What is the SMILES notation for N-(2-methyl-3-nitrophenyl)-2-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide?
The canonical SMILES for N-(2-methyl-3-nitrophenyl)-2-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide is Cc1c(NC(=O)CN2CCc3sccc3C2c2cccs2)cccc1[N+](=O)[O-].
What is the InChIKey of N-(2-methyl-3-nitrophenyl)-2-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide?
The InChIKey is JULQJGNSZNXRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S2/c1-13-15(4-2-5-16(13)23(25)26)21-19(24)12-22-9-7-17-14(8-11-28-17)20(22)18-6-3-10-27-18/h2-6,8,10-11,20H,7,9,12H2,1H3,(H,21,24).
What are the key properties of N-(2-methyl-3-nitrophenyl)-2-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide?
N-(2-methyl-3-nitrophenyl)-2-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide has a molecular weight of 413.52 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-nitrophenyl)-2-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide is sourced from PubChem (CID 17491914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).