N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetamide

C18H18N4O4S — CID 84573147

IUPACN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetamide
SMILESCc1cc([N+](=O)[O-])cn(CC(=O)Nc2sc3c(c2C#N)CCC(C)C3)c1=O
InChIInChI=1S/C18H18N4O4S/c1-10-3-4-13-14(7-19)17(27-15(13)5-10)20-16(23)9-21-8-12(22(25)26)6-11(2)18(21)24/h6,8,10H,3-5,9H2,1-2H3,(H,20,23)
InChIKeyDKONTHGHYIPKOZ-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.76
Rot. Bonds4

About N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetamide

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetamide (PubChem CID 84573147) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetamide.

Molecular Properties

Compound NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetamide
PubChem CID84573147
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetamide
SMILESCc1cc([N+](=O)[O-])cn(CC(=O)Nc2sc3c(c2C#N)CCC(C)C3)c1=O
InChIInChI=1S/C18H18N4O4S/c1-10-3-4-13-14(7-19)17(27-15(13)5-10)20-16(23)9-21-8-12(22(25)26)6-11(2)18(21)24/h6,8,10H,3-5,9H2,1-2H3,(H,20,23)
InChIKeyDKONTHGHYIPKOZ-UHFFFAOYSA-N
XLogP2.76
TPSA118.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

ethyl 6-methyl-2-[[2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 84572533
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,5-dinitrobenzamide
CID 3490326
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3-nitroanilino)acetamide
CID 37473521
ethyl (6R)-6-methyl-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7467792
ethyl (6S)-6-methyl-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7467793
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 2968291
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,5-dimethylpiperidin-1-yl)acetamide
CID 22197986
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetamide
CID 8931036
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 996282
2-(5-tert-butyl-2-methylphenyl)sulfanyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 4544994
(E)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 7092285
4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 745671

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetamide?
The IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetamide (CID 84573147) is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetamide.
What is the SMILES notation for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetamide?
The canonical SMILES for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetamide is Cc1cc([N+](=O)[O-])cn(CC(=O)Nc2sc3c(c2C#N)CCC(C)C3)c1=O.
What is the InChIKey of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetamide?
The InChIKey is DKONTHGHYIPKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-10-3-4-13-14(7-19)17(27-15(13)5-10)20-16(23)9-21-8-12(22(25)26)6-11(2)18(21)24/h6,8,10H,3-5,9H2,1-2H3,(H,20,23).
What are the key properties of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetamide?
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetamide has a molecular weight of 386.43 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetamide is sourced from PubChem (CID 84573147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).