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

C24H24N2O3S — CID 19446528

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide
SMILESCC(C)c1ccc(OCc2ccc(C(=O)Nc3sc4c(c3C#N)CCCC4)o2)cc1
InChIInChI=1S/C24H24N2O3S/c1-15(2)16-7-9-17(10-8-16)28-14-18-11-12-21(29-18)23(27)26-24-20(13-25)19-5-3-4-6-22(19)30-24/h7-12,15H,3-6,14H2,1-2H3,(H,26,27)
InChIKeyHCKUSZZQXGJSSF-UHFFFAOYSA-N
MW420.53 g/mol
LogP6.05
Rot. Bonds6

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

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide (PubChem CID 19446528) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide
PubChem CID19446528
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide
SMILESCC(C)c1ccc(OCc2ccc(C(=O)Nc3sc4c(c3C#N)CCCC4)o2)cc1
InChIInChI=1S/C24H24N2O3S/c1-15(2)16-7-9-17(10-8-16)28-14-18-11-12-21(29-18)23(27)26-24-20(13-25)19-5-3-4-6-22(19)30-24/h7-12,15H,3-6,14H2,1-2H3,(H,26,27)
InChIKeyHCKUSZZQXGJSSF-UHFFFAOYSA-N
XLogP6.05
TPSA75.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 56.05
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-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide
CID 19455424
butan-2-yl 2-[[5-[(4-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19448108
5-[(2-bromophenoxy)methyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)furan-2-carboxamide
CID 19450249
propan-2-yl 2-[[5-[(4-ethoxyphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19413274
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598060
propan-2-yl 2-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19455211
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
CID 5039654
ethyl 2-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19413485
5-bromo-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)furan-2-carboxamide
CID 671952
5-bromo-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)furan-2-carboxamide
CID 4202020
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methylphenoxy)methyl]furan-3-carboxamide
CID 6492569
2-[4-[(2R)-butan-2-yl]phenoxy]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
CID 1298124

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide (CID 19446528) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide is CC(C)c1ccc(OCc2ccc(C(=O)Nc3sc4c(c3C#N)CCCC4)o2)cc1.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide?
The InChIKey is HCKUSZZQXGJSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3S/c1-15(2)16-7-9-17(10-8-16)28-14-18-11-12-21(29-18)23(27)26-24-20(13-25)19-5-3-4-6-22(19)30-24/h7-12,15H,3-6,14H2,1-2H3,(H,26,27).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide has a molecular weight of 420.53 g/mol, XLogP of 6.05, 6 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)-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19446528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).