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

C22H22N2O4S — CID 137085712

IUPACN-(furan-2-ylmethyl)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1cccc(C=Nc2sc3c(c2C(=O)NCc2ccco2)CCCC3)c1O
InChIInChI=1S/C22H22N2O4S/c1-27-17-9-4-6-14(20(17)25)12-24-22-19(16-8-2-3-10-18(16)29-22)21(26)23-13-15-7-5-11-28-15/h4-7,9,11-12,25H,2-3,8,10,13H2,1H3,(H,23,26)
InChIKeyBNCKJPRCPYLPJU-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.61
Rot. Bonds6

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

N-(furan-2-ylmethyl)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 137085712) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID137085712
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC NameN-(furan-2-ylmethyl)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1cccc(C=Nc2sc3c(c2C(=O)NCc2ccco2)CCCC3)c1O
InChIInChI=1S/C22H22N2O4S/c1-27-17-9-4-6-14(20(17)25)12-24-22-19(16-8-2-3-10-18(16)29-22)21(26)23-13-15-7-5-11-28-15/h4-7,9,11-12,25H,2-3,8,10,13H2,1H3,(H,23,26)
InChIKeyBNCKJPRCPYLPJU-UHFFFAOYSA-N
XLogP4.61
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(furan-2-ylmethyl)-2-[(2,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126096773
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
N-(furan-2-ylmethyl)-2-[(4-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137120612
N-(furan-2-ylmethyl)-2-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 135628582
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
4-[[2-[[(6R)-6-tert-butyl-3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126098675
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
2-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 21207156
N-(furan-2-ylmethyl)-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126085761

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 137085712) is N-(furan-2-ylmethyl)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1cccc(C=Nc2sc3c(c2C(=O)NCc2ccco2)CCCC3)c1O.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is BNCKJPRCPYLPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-27-17-9-4-6-14(20(17)25)12-24-22-19(16-8-2-3-10-18(16)29-22)21(26)23-13-15-7-5-11-28-15/h4-7,9,11-12,25H,2-3,8,10,13H2,1H3,(H,23,26).
What are the key properties of N-(furan-2-ylmethyl)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(furan-2-ylmethyl)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 137085712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).