N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide

C20H16N2O4S — CID 993415

IUPACN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
SMILESCc1cc(=O)oc2cc(OCC(=O)Nc3sc4c(c3C#N)CCC4)ccc12
InChIInChI=1S/C20H16N2O4S/c1-11-7-19(24)26-16-8-12(5-6-13(11)16)25-10-18(23)22-20-15(9-21)14-3-2-4-17(14)27-20/h5-8H,2-4,10H2,1H3,(H,22,23)
InChIKeyBTOUYIPZPBXHIZ-UHFFFAOYSA-N
MW380.43 g/mol
LogP3.54
Rot. Bonds4

About N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide

N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide (PubChem CID 993415) has the molecular formula C20H16N2O4S and a molecular weight of 380.43 g/mol. Its IUPAC name is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide.

Molecular Properties

Compound NameN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
PubChem CID993415
Molecular FormulaC20H16N2O4S
Molecular Weight380.43 g/mol
Exact Mass380.08
IUPAC NameN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
SMILESCc1cc(=O)oc2cc(OCC(=O)Nc3sc4c(c3C#N)CCC4)ccc12
InChIInChI=1S/C20H16N2O4S/c1-11-7-19(24)26-16-8-12(5-6-13(11)16)25-10-18(23)22-20-15(9-21)14-3-2-4-17(14)27-20/h5-8H,2-4,10H2,1H3,(H,22,23)
InChIKeyBTOUYIPZPBXHIZ-UHFFFAOYSA-N
XLogP3.54
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
CID 2103075
4-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethoxy]-N-(2,5-dimethylphenyl)benzamide
CID 1188051
2-[4-[(2R)-butan-2-yl]phenoxy]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
CID 1298124
methyl 4-cyano-2-methyl-5-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]furan-3-carboxylate
CID 108733969
methyl 6-tert-butyl-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19180446
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methylphenoxy)acetamide
CID 759817
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methoxyacetamide
CID 60718422
2-(4-chloro-2-methylphenoxy)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)acetamide
CID 3548413
N-ethyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 16524830
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 3952964
N-(4-iodophenyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 1346536
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598060

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide?
The IUPAC name of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide (CID 993415) is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide.
What is the SMILES notation for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide?
The canonical SMILES for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide is Cc1cc(=O)oc2cc(OCC(=O)Nc3sc4c(c3C#N)CCC4)ccc12.
What is the InChIKey of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide?
The InChIKey is BTOUYIPZPBXHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S/c1-11-7-19(24)26-16-8-12(5-6-13(11)16)25-10-18(23)22-20-15(9-21)14-3-2-4-17(14)27-20/h5-8H,2-4,10H2,1H3,(H,22,23).
What are the key properties of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide?
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide has a molecular weight of 380.43 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide is sourced from PubChem (CID 993415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).