N-(furan-2-ylmethyl)-2-[(2,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C24H26N2O5S — CID 126096773

IUPACN-(furan-2-ylmethyl)-2-[(2,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1cc(OC)c(OC)cc1C=Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2
InChIInChI=1S/C24H26N2O5S/c1-28-18-12-20(30-3)19(29-2)11-15(18)13-26-24-22(17-8-4-5-9-21(17)32-24)23(27)25-14-16-7-6-10-31-16/h6-7,10-13H,4-5,8-9,14H2,1-3H3,(H,25,27)
InChIKeyPKCAXQXFNREENB-UHFFFAOYSA-N
MW454.55 g/mol
LogP4.93
Rot. Bonds8

About N-(furan-2-ylmethyl)-2-[(2,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(furan-2-ylmethyl)-2-[(2,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126096773) has the molecular formula C24H26N2O5S and a molecular weight of 454.55 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[(2,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[(2,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID126096773
Molecular FormulaC24H26N2O5S
Molecular Weight454.55 g/mol
Exact Mass454.16
IUPAC NameN-(furan-2-ylmethyl)-2-[(2,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1cc(OC)c(OC)cc1C=Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2
InChIInChI=1S/C24H26N2O5S/c1-28-18-12-20(30-3)19(29-2)11-15(18)13-26-24-22(17-8-4-5-9-21(17)32-24)23(27)25-14-16-7-6-10-31-16/h6-7,10-13H,4-5,8-9,14H2,1-3H3,(H,25,27)
InChIKeyPKCAXQXFNREENB-UHFFFAOYSA-N
XLogP4.93
TPSA82.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(furan-2-ylmethyl)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137085712
N-(furan-2-ylmethyl)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126097628
N-(furan-2-ylmethyl)-2-[(4-propan-2-yloxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126084248
2-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126092300
2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126084955
ethyl 2-[2-ethoxy-4-[[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenoxy]acetate
CID 126089023
N-(furan-2-ylmethyl)-2-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 135628582
N-(furan-2-ylmethyl)-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126085761
N-(furan-2-ylmethyl)-2-[(4-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137120612
(6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(4-methoxy-2-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126092161
N-(furan-2-ylmethyl)-2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126087486
(6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(3,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126084884

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[(2,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[(2,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126096773) is N-(furan-2-ylmethyl)-2-[(2,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[(2,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[(2,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1cc(OC)c(OC)cc1C=Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[(2,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is PKCAXQXFNREENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5S/c1-28-18-12-20(30-3)19(29-2)11-15(18)13-26-24-22(17-8-4-5-9-21(17)32-24)23(27)25-14-16-7-6-10-31-16/h6-7,10-13H,4-5,8-9,14H2,1-3H3,(H,25,27).
What are the key properties of N-(furan-2-ylmethyl)-2-[(2,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(furan-2-ylmethyl)-2-[(2,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 454.55 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[(2,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126096773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).