N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide

C16H14N4O3S2 — CID 2950977

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide
SMILESN#Cc1c(NC(=O)CSc2ccc([N+](=O)[O-])cn2)sc2c1CCCC2
InChIInChI=1S/C16H14N4O3S2/c17-7-12-11-3-1-2-4-13(11)25-16(12)19-14(21)9-24-15-6-5-10(8-18-15)20(22)23/h5-6,8H,1-4,9H2,(H,19,21)
InChIKeyFSNHJYAMVGMCTH-UHFFFAOYSA-N
MW374.45 g/mol
LogP3.53
Rot. Bonds5

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

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide (PubChem CID 2950977) has the molecular formula C16H14N4O3S2 and a molecular weight of 374.45 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide
PubChem CID2950977
Molecular FormulaC16H14N4O3S2
Molecular Weight374.45 g/mol
Exact Mass374.05
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide
SMILESN#Cc1c(NC(=O)CSc2ccc([N+](=O)[O-])cn2)sc2c1CCCC2
InChIInChI=1S/C16H14N4O3S2/c17-7-12-11-3-1-2-4-13(11)25-16(12)19-14(21)9-24-15-6-5-10(8-18-15)20(22)23/h5-6,8H,1-4,9H2,(H,19,21)
InChIKeyFSNHJYAMVGMCTH-UHFFFAOYSA-N
XLogP3.53
TPSA108.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.53
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

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-pyridin-2-ylsulfanylacetamide
CID 684871
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(4-nitrophenyl)acetamide
CID 4081891
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]acetamide
CID 60617432
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-phenylsulfanylacetamide
CID 2970530
2-(4-bromophenyl)sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 2200903
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 838555
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(4-nitroimidazol-1-yl)acetamide
CID 39030507
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 3255202
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]acetamide
CID 1005151
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide
CID 46666704
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-oxo-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)butanamide
CID 2383978
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-quinazolin-4-ylsulfanylacetamide
CID 2362330

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide (CID 2950977) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide is N#Cc1c(NC(=O)CSc2ccc([N+](=O)[O-])cn2)sc2c1CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide?
The InChIKey is FSNHJYAMVGMCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S2/c17-7-12-11-3-1-2-4-13(11)25-16(12)19-14(21)9-24-15-6-5-10(8-18-15)20(22)23/h5-6,8H,1-4,9H2,(H,19,21).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide has a molecular weight of 374.45 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide is sourced from PubChem (CID 2950977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).