N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2-oxochromen-3-yl)benzamide

C26H20N2O3S — CID 40954747

IUPACN-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2-oxochromen-3-yl)benzamide
SMILESC[C@@H]1CCc2c(sc(NC(=O)c3ccc(-c4cc5ccccc5oc4=O)cc3)c2C#N)C1
InChIInChI=1S/C26H20N2O3S/c1-15-6-11-19-21(14-27)25(32-23(19)12-15)28-24(29)17-9-7-16(8-10-17)20-13-18-4-2-3-5-22(18)31-26(20)30/h2-5,7-10,13,15H,6,11-12H2,1H3,(H,28,29)/t15-/m1/s1
InChIKeyUFFLWBZRTUICHD-OAHLLOKOSA-N
MW440.52 g/mol
LogP5.77
Rot. Bonds3

About N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2-oxochromen-3-yl)benzamide

N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2-oxochromen-3-yl)benzamide (PubChem CID 40954747) has the molecular formula C26H20N2O3S and a molecular weight of 440.52 g/mol. Its IUPAC name is N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2-oxochromen-3-yl)benzamide.

Molecular Properties

Compound NameN-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2-oxochromen-3-yl)benzamide
PubChem CID40954747
Molecular FormulaC26H20N2O3S
Molecular Weight440.52 g/mol
Exact Mass440.12
IUPAC NameN-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2-oxochromen-3-yl)benzamide
SMILESC[C@@H]1CCc2c(sc(NC(=O)c3ccc(-c4cc5ccccc5oc4=O)cc3)c2C#N)C1
InChIInChI=1S/C26H20N2O3S/c1-15-6-11-19-21(14-27)25(32-23(19)12-15)28-24(29)17-9-7-16(8-10-17)20-13-18-4-2-3-5-22(18)31-26(20)30/h2-5,7-10,13,15H,6,11-12H2,1H3,(H,28,29)/t15-/m1/s1
InChIKeyUFFLWBZRTUICHD-OAHLLOKOSA-N
XLogP5.77
TPSA83.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.52
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-tert-butyl-2-[[4-(2-oxochromen-3-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3950752
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylsulfanylbenzamide
CID 7266954
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]-4-phenylmethoxybenzamide
CID 2198579
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methoxynaphthalene-2-carboxamide
CID 7321141
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylacetamide
CID 40591216
2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid
CID 856250
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-propan-2-ylsulfonylbenzamide
CID 41427909
3-chloro-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide
CID 960928
N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide
CID 7090529
2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate
CID 6951830

Frequently Asked Questions

What is the IUPAC name of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2-oxochromen-3-yl)benzamide?
The IUPAC name of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2-oxochromen-3-yl)benzamide (CID 40954747) is N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2-oxochromen-3-yl)benzamide.
What is the SMILES notation for N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2-oxochromen-3-yl)benzamide?
The canonical SMILES for N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2-oxochromen-3-yl)benzamide is C[C@@H]1CCc2c(sc(NC(=O)c3ccc(-c4cc5ccccc5oc4=O)cc3)c2C#N)C1.
What is the InChIKey of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2-oxochromen-3-yl)benzamide?
The InChIKey is UFFLWBZRTUICHD-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H20N2O3S/c1-15-6-11-19-21(14-27)25(32-23(19)12-15)28-24(29)17-9-7-16(8-10-17)20-13-18-4-2-3-5-22(18)31-26(20)30/h2-5,7-10,13,15H,6,11-12H2,1H3,(H,28,29)/t15-/m1/s1.
What are the key properties of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2-oxochromen-3-yl)benzamide?
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2-oxochromen-3-yl)benzamide has a molecular weight of 440.52 g/mol, XLogP of 5.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2-oxochromen-3-yl)benzamide is sourced from PubChem (CID 40954747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).