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

C22H20N2O3S — CID 6492569

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methylphenoxy)methyl]furan-3-carboxamide
SMILESCc1ccc(OCc2occc2C(=O)Nc2sc3c(c2C#N)CCCC3)cc1
InChIInChI=1S/C22H20N2O3S/c1-14-6-8-15(9-7-14)27-13-19-17(10-11-26-19)21(25)24-22-18(12-23)16-4-2-3-5-20(16)28-22/h6-11H,2-5,13H2,1H3,(H,24,25)
InChIKeyMBUIZALHAHXNNE-UHFFFAOYSA-N
MW392.48 g/mol
LogP5.23
Rot. Bonds5

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

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methylphenoxy)methyl]furan-3-carboxamide (PubChem CID 6492569) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methylphenoxy)methyl]furan-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methylphenoxy)methyl]furan-3-carboxamide
PubChem CID6492569
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methylphenoxy)methyl]furan-3-carboxamide
SMILESCc1ccc(OCc2occc2C(=O)Nc2sc3c(c2C#N)CCCC3)cc1
InChIInChI=1S/C22H20N2O3S/c1-14-6-8-15(9-7-14)27-13-19-17(10-11-26-19)21(25)24-22-18(12-23)16-4-2-3-5-20(16)28-22/h6-11H,2-5,13H2,1H3,(H,24,25)
InChIKeyMBUIZALHAHXNNE-UHFFFAOYSA-N
XLogP5.23
TPSA75.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.48
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19446528
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide
CID 19455424
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methoxybenzamide
CID 2175832
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methoxybenzamide
CID 4155584
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2,4-dimethoxybenzamide
CID 5176968
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-methoxybenzamide
CID 775351
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(Z)-1-(4-methylphenyl)ethylideneamino]oxyacetamide
CID 6031869
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide
CID 108807489
4-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethoxy]-N-(2,5-dimethylphenyl)benzamide
CID 1188051
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylphenyl)sulfonylacetamide
CID 7543767
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-dimethylpyrazole-4-carboxamide
CID 19474791

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methylphenoxy)methyl]furan-3-carboxamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methylphenoxy)methyl]furan-3-carboxamide (CID 6492569) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methylphenoxy)methyl]furan-3-carboxamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methylphenoxy)methyl]furan-3-carboxamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methylphenoxy)methyl]furan-3-carboxamide is Cc1ccc(OCc2occc2C(=O)Nc2sc3c(c2C#N)CCCC3)cc1.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methylphenoxy)methyl]furan-3-carboxamide?
The InChIKey is MBUIZALHAHXNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-14-6-8-15(9-7-14)27-13-19-17(10-11-26-19)21(25)24-22-18(12-23)16-4-2-3-5-20(16)28-22/h6-11H,2-5,13H2,1H3,(H,24,25).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methylphenoxy)methyl]furan-3-carboxamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methylphenoxy)methyl]furan-3-carboxamide has a molecular weight of 392.48 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methylphenoxy)methyl]furan-3-carboxamide is sourced from PubChem (CID 6492569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).