N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(N-isocyano-S-thiophen-2-ylsulfonimidoyl)acetamide

C19H19N3O2S2 — CID 158159369

IUPACN-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(N-isocyano-S-thiophen-2-ylsulfonimidoyl)acetamide
SMILES[C-]#[N+]N=S(=O)(CC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cccs1
InChIInChI=1S/C19H19N3O2S2/c1-20-22-26(24,18-9-4-10-25-18)12-17(23)21-19-15-7-2-5-13(15)11-14-6-3-8-16(14)19/h4,9-11H,2-3,5-8,12H2,(H,21,23)
InChIKeyFWBVBXXZJLVKEU-UHFFFAOYSA-N
MW385.51 g/mol
LogP4.03
Rot. Bonds4

About N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(N-isocyano-S-thiophen-2-ylsulfonimidoyl)acetamide

N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(N-isocyano-S-thiophen-2-ylsulfonimidoyl)acetamide (PubChem CID 158159369) has the molecular formula C19H19N3O2S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(N-isocyano-S-thiophen-2-ylsulfonimidoyl)acetamide.

Molecular Properties

Compound NameN-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(N-isocyano-S-thiophen-2-ylsulfonimidoyl)acetamide
PubChem CID158159369
Molecular FormulaC19H19N3O2S2
Molecular Weight385.51 g/mol
Exact Mass385.09
IUPAC NameN-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(N-isocyano-S-thiophen-2-ylsulfonimidoyl)acetamide
SMILES[C-]#[N+]N=S(=O)(CC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cccs1
InChIInChI=1S/C19H19N3O2S2/c1-20-22-26(24,18-9-4-10-25-18)12-17(23)21-19-15-7-2-5-13(15)11-14-6-3-8-16(14)19/h4,9-11H,2-3,5-8,12H2,(H,21,23)
InChIKeyFWBVBXXZJLVKEU-UHFFFAOYSA-N
XLogP4.03
TPSA62.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-oxopropanoic acid
CID 162650421
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CID 161286122
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(6-methoxypyridazin-3-yl)sulfonylacetamide
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N-(2-amino-4,6-dichlorophenyl)-2-thiophen-2-ylsulfonylacetamide
CID 43444002
2-(1,3-dioxothieno[2,3-d][1,2]thiazol-1-yl)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide
CID 167620710
1-[amino-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146611208
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CID 169259836
1-butan-2-ylsulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142529699
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-morpholin-4-ylacetamide
CID 3069954
2-(1-ethyltriazol-4-yl)sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide
CID 164995489
2-(1-ethylpyrrolidin-3-yl)sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide
CID 160510122
N-[4-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]phenyl]thiophene-2-sulfonamide
CID 26872757

Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(N-isocyano-S-thiophen-2-ylsulfonimidoyl)acetamide?
The IUPAC name of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(N-isocyano-S-thiophen-2-ylsulfonimidoyl)acetamide (CID 158159369) is N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(N-isocyano-S-thiophen-2-ylsulfonimidoyl)acetamide.
What is the SMILES notation for N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(N-isocyano-S-thiophen-2-ylsulfonimidoyl)acetamide?
The canonical SMILES for N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(N-isocyano-S-thiophen-2-ylsulfonimidoyl)acetamide is [C-]#[N+]N=S(=O)(CC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cccs1.
What is the InChIKey of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(N-isocyano-S-thiophen-2-ylsulfonimidoyl)acetamide?
The InChIKey is FWBVBXXZJLVKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S2/c1-20-22-26(24,18-9-4-10-25-18)12-17(23)21-19-15-7-2-5-13(15)11-14-6-3-8-16(14)19/h4,9-11H,2-3,5-8,12H2,(H,21,23).
What are the key properties of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(N-isocyano-S-thiophen-2-ylsulfonimidoyl)acetamide?
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(N-isocyano-S-thiophen-2-ylsulfonimidoyl)acetamide has a molecular weight of 385.51 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(N-isocyano-S-thiophen-2-ylsulfonimidoyl)acetamide is sourced from PubChem (CID 158159369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).