N-(3-cyano(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl))[5-(3-methoxyphenyl)isoxaz ol-3-yl]carboxamide

C20H17N3O3S — CID 17252874

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide
SMILESCOC1=CC=CC(=C1)C2=CC(=NO2)C(=O)NC3=C(C4=C(S3)CCCC4)C#N
InChIInChI=1S/C20H17N3O3S/c1-25-13-6-4-5-12(9-13)17-10-16(23-26-17)19(24)22-20-15(11-21)14-7-2-3-8-18(14)27-20/h4-6,9-10H,2-3,7-8H2,1H3,(H,22,24)
InChIKeySGBTUQGUXSHNJF-UHFFFAOYSA-N
MW379.40 g/mol
LogP4.70
Rot. Bonds4

About N-(3-cyano(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl))[5-(3-methoxyphenyl)isoxaz ol-3-yl]carboxamide

N-(3-cyano(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl))[5-(3-methoxyphenyl)isoxaz ol-3-yl]carboxamide (PubChem CID 17252874) has the molecular formula C20H17N3O3S and a molecular weight of 379.40 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyano(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl))[5-(3-methoxyphenyl)isoxaz ol-3-yl]carboxamide
PubChem CID17252874
Molecular FormulaC20H17N3O3S
Molecular Weight379.40 g/mol
Exact Mass379.10
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide
SMILESCOC1=CC=CC(=C1)C2=CC(=NO2)C(=O)NC3=C(C4=C(S3)CCCC4)C#N
InChIInChI=1S/C20H17N3O3S/c1-25-13-6-4-5-12(9-13)17-10-16(23-26-17)19(24)22-20-15(11-21)14-7-2-3-8-18(14)27-20/h4-6,9-10H,2-3,7-8H2,1H3,(H,22,24)
InChIKeySGBTUQGUXSHNJF-UHFFFAOYSA-N
XLogP4.70
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity594

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl))[5-(3-methoxyphenyl)isoxaz ol-3-yl]carboxamide?
The IUPAC name of N-(3-cyano(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl))[5-(3-methoxyphenyl)isoxaz ol-3-yl]carboxamide (CID 17252874) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(3-cyano(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl))[5-(3-methoxyphenyl)isoxaz ol-3-yl]carboxamide?
The canonical SMILES for N-(3-cyano(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl))[5-(3-methoxyphenyl)isoxaz ol-3-yl]carboxamide is COC1=CC=CC(=C1)C2=CC(=NO2)C(=O)NC3=C(C4=C(S3)CCCC4)C#N.
What is the InChIKey of N-(3-cyano(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl))[5-(3-methoxyphenyl)isoxaz ol-3-yl]carboxamide?
The InChIKey is SGBTUQGUXSHNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-25-13-6-4-5-12(9-13)17-10-16(23-26-17)19(24)22-20-15(11-21)14-7-2-3-8-18(14)27-20/h4-6,9-10H,2-3,7-8H2,1H3,(H,22,24).
What are the key properties of N-(3-cyano(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl))[5-(3-methoxyphenyl)isoxaz ol-3-yl]carboxamide?
N-(3-cyano(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl))[5-(3-methoxyphenyl)isoxaz ol-3-yl]carboxamide has a molecular weight of 379.40 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl))[5-(3-methoxyphenyl)isoxaz ol-3-yl]carboxamide is sourced from PubChem (CID 17252874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).