2,4-diiodo-6-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)iminomethyl]phenolate

C17H16I2N2O3S — CID 5123224

IUPAC2,4-diiodo-6-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)iminomethyl]phenolate
SMILESCOC(=O)c1c(N=Cc2cc(I)cc(I)c2[O-])sc2c1CC[NH+](C)C2
InChIInChI=1S/C17H16I2N2O3S/c1-21-4-3-11-13(8-21)25-16(14(11)17(23)24-2)20-7-9-5-10(18)6-12(19)15(9)22/h5-7,22H,3-4,8H2,1-2H3
InChIKeyVUMUNDCMRAOKKO-UHFFFAOYSA-N
MW582.20 g/mol
LogP2.14
Rot. Bonds3

About 2,4-diiodo-6-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)iminomethyl]phenolate

2,4-diiodo-6-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)iminomethyl]phenolate (PubChem CID 5123224) has the molecular formula C17H16I2N2O3S and a molecular weight of 582.20 g/mol. Its IUPAC name is 2,4-diiodo-6-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)iminomethyl]phenolate.

Molecular Properties

Compound Name2,4-diiodo-6-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)iminomethyl]phenolate
PubChem CID5123224
Molecular FormulaC17H16I2N2O3S
Molecular Weight582.20 g/mol
Exact Mass581.90
IUPAC Name2,4-diiodo-6-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)iminomethyl]phenolate
SMILESCOC(=O)c1c(N=Cc2cc(I)cc(I)c2[O-])sc2c1CC[NH+](C)C2
InChIInChI=1S/C17H16I2N2O3S/c1-21-4-3-11-13(8-21)25-16(14(11)17(23)24-2)20-7-9-5-10(18)6-12(19)15(9)22/h5-7,22H,3-4,8H2,1-2H3
InChIKeyVUMUNDCMRAOKKO-UHFFFAOYSA-N
XLogP2.14
TPSA66.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.20
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,4-diiodo-6-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)iminomethyl]phenolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 135841908
tert-butyl 2-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 135841906
ethyl 2-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 136914502
6-methyl-2-[(3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 6944680
methyl 2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135549754
2-acetamido-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 28860773
methyl 2-[(2,4-dimethoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7135997
methyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7136089
ethyl 2-acetamido-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7135925
methyl 2-(thiophen-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 968740
6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 28860776
methyl 2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135749282

Frequently Asked Questions

What is the IUPAC name of 2,4-diiodo-6-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)iminomethyl]phenolate?
The IUPAC name of 2,4-diiodo-6-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)iminomethyl]phenolate (CID 5123224) is 2,4-diiodo-6-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)iminomethyl]phenolate.
What is the SMILES notation for 2,4-diiodo-6-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)iminomethyl]phenolate?
The canonical SMILES for 2,4-diiodo-6-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)iminomethyl]phenolate is COC(=O)c1c(N=Cc2cc(I)cc(I)c2[O-])sc2c1CC[NH+](C)C2.
What is the InChIKey of 2,4-diiodo-6-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)iminomethyl]phenolate?
The InChIKey is VUMUNDCMRAOKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16I2N2O3S/c1-21-4-3-11-13(8-21)25-16(14(11)17(23)24-2)20-7-9-5-10(18)6-12(19)15(9)22/h5-7,22H,3-4,8H2,1-2H3.
What are the key properties of 2,4-diiodo-6-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)iminomethyl]phenolate?
2,4-diiodo-6-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)iminomethyl]phenolate has a molecular weight of 582.20 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diiodo-6-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)iminomethyl]phenolate is sourced from PubChem (CID 5123224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).