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

C19H18N4O5S — CID 126087486

IUPACN-(furan-2-ylmethyl)-2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C1NC(=O)C(C=Nc2sc3c(c2C(=O)NCc2ccco2)CCCC3)C(=O)N1
InChIInChI=1S/C19H18N4O5S/c24-15-12(16(25)23-19(27)22-15)9-21-18-14(11-5-1-2-6-13(11)29-18)17(26)20-8-10-4-3-7-28-10/h3-4,7,9,12H,1-2,5-6,8H2,(H,20,26)(H2,22,23,24,25,27)
InChIKeyJVNLBJMVOYPLMX-UHFFFAOYSA-N
MW414.44 g/mol
LogP1.83
Rot. Bonds5

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

N-(furan-2-ylmethyl)-2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126087486) has the molecular formula C19H18N4O5S and a molecular weight of 414.44 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID126087486
Molecular FormulaC19H18N4O5S
Molecular Weight414.44 g/mol
Exact Mass414.10
IUPAC NameN-(furan-2-ylmethyl)-2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C1NC(=O)C(C=Nc2sc3c(c2C(=O)NCc2ccco2)CCCC3)C(=O)N1
InChIInChI=1S/C19H18N4O5S/c24-15-12(16(25)23-19(27)22-15)9-21-18-14(11-5-1-2-6-13(11)29-18)17(26)20-8-10-4-3-7-28-10/h3-4,7,9,12H,1-2,5-6,8H2,(H,20,26)(H2,22,23,24,25,27)
InChIKeyJVNLBJMVOYPLMX-UHFFFAOYSA-N
XLogP1.83
TPSA129.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-(furan-2-ylmethyl)-2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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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-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 135628582
N-(furan-2-ylmethyl)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137085712
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-[(4-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137120612
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-propan-2-yloxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126084248
N-(furan-2-ylmethyl)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126097628
2-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 21207194
2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126084955
2-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126092300
ethyl 2-[2-ethoxy-4-[[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenoxy]acetate
CID 126089023

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 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) is N-(furan-2-ylmethyl)-2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C1NC(=O)C(C=Nc2sc3c(c2C(=O)NCc2ccco2)CCCC3)C(=O)N1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is JVNLBJMVOYPLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5S/c24-15-12(16(25)23-19(27)22-15)9-21-18-14(11-5-1-2-6-13(11)29-18)17(26)20-8-10-4-3-7-28-10/h3-4,7,9,12H,1-2,5-6,8H2,(H,20,26)(H2,22,23,24,25,27).
What are the key properties of N-(furan-2-ylmethyl)-2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(furan-2-ylmethyl)-2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 414.44 g/mol, XLogP of 1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126087486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).