N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-(furan-2-yl)-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

C27H20N4O3S — CID 19615699

IUPACN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-(furan-2-yl)-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
SMILESCC1CCc2c(sc(NC(=O)c3cc(-c4ccco4)nc4onc(-c5ccccc5)c34)c2C#N)C1
InChIInChI=1S/C27H20N4O3S/c1-15-9-10-17-19(14-28)27(35-22(17)12-15)30-25(32)18-13-20(21-8-5-11-33-21)29-26-23(18)24(31-34-26)16-6-3-2-4-7-16/h2-8,11,13,15H,9-10,12H2,1H3,(H,30,32)
InChIKeyIIPXLUKWQQTBEF-UHFFFAOYSA-N
MW480.55 g/mol
LogP6.46
Rot. Bonds4

About N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-(furan-2-yl)-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-(furan-2-yl)-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 19615699) has the molecular formula C27H20N4O3S and a molecular weight of 480.55 g/mol. Its IUPAC name is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-(furan-2-yl)-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-(furan-2-yl)-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
PubChem CID19615699
Molecular FormulaC27H20N4O3S
Molecular Weight480.55 g/mol
Exact Mass480.13
IUPAC NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-(furan-2-yl)-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
SMILESCC1CCc2c(sc(NC(=O)c3cc(-c4ccco4)nc4onc(-c5ccccc5)c34)c2C#N)C1
InChIInChI=1S/C27H20N4O3S/c1-15-9-10-17-19(14-28)27(35-22(17)12-15)30-25(32)18-13-20(21-8-5-11-33-21)29-26-23(18)24(31-34-26)16-6-3-2-4-7-16/h2-8,11,13,15H,9-10,12H2,1H3,(H,30,32)
InChIKeyIIPXLUKWQQTBEF-UHFFFAOYSA-N
XLogP6.46
TPSA104.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.55
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-(furan-2-yl)-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide with MolForge

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Related Compounds

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylquinoline-4-carboxamide
CID 3129357
2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid
CID 856250
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide
CID 2162376
2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate
CID 6951830
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide
CID 5219471
N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]furan-2-carboxamide
CID 812570
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methoxynaphthalene-2-carboxamide
CID 7321141
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methoxyphenyl)quinoline-4-carboxamide
CID 3272728
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide
CID 46263726
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5-dimethylbenzamide
CID 969406
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5-dimethylbenzamide
CID 969405
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylacetamide
CID 40591216

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-(furan-2-yl)-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
The IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-(furan-2-yl)-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide (CID 19615699) is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-(furan-2-yl)-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide.
What is the SMILES notation for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-(furan-2-yl)-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
The canonical SMILES for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-(furan-2-yl)-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide is CC1CCc2c(sc(NC(=O)c3cc(-c4ccco4)nc4onc(-c5ccccc5)c34)c2C#N)C1.
What is the InChIKey of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-(furan-2-yl)-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
The InChIKey is IIPXLUKWQQTBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O3S/c1-15-9-10-17-19(14-28)27(35-22(17)12-15)30-25(32)18-13-20(21-8-5-11-33-21)29-26-23(18)24(31-34-26)16-6-3-2-4-7-16/h2-8,11,13,15H,9-10,12H2,1H3,(H,30,32).
What are the key properties of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-(furan-2-yl)-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-(furan-2-yl)-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 480.55 g/mol, XLogP of 6.46, 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)-6-(furan-2-yl)-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 19615699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).