benzyl 4-iodo-4-[[3-(3-methoxyphenyl)-2,6-dimethylthieno[2,3-b]pyridin-4-yl]sulfamoyl]piperidine-1-carboxylate

C29H30IN3O5S2 — CID 70812778

IUPACbenzyl 4-iodo-4-[[3-(3-methoxyphenyl)-2,6-dimethylthieno[2,3-b]pyridin-4-yl]sulfamoyl]piperidine-1-carboxylate
SMILESCOc1cccc(-c2c(C)sc3nc(C)cc(NS(=O)(=O)C4(I)CCN(C(=O)OCc5ccccc5)CC4)c23)c1
InChIInChI=1S/C29H30IN3O5S2/c1-19-16-24(26-25(20(2)39-27(26)31-19)22-10-7-11-23(17-22)37-3)32-40(35,36)29(30)12-14-33(15-13-29)28(34)38-18-21-8-5-4-6-9-21/h4-11,16-17H,12-15,18H2,1-3H3,(H,31,32)
InChIKeyBDJAALBNXFPDDV-UHFFFAOYSA-N
MW691.61 g/mol
LogP6.89
Rot. Bonds7

About benzyl 4-iodo-4-[[3-(3-methoxyphenyl)-2,6-dimethylthieno[2,3-b]pyridin-4-yl]sulfamoyl]piperidine-1-carboxylate

benzyl 4-iodo-4-[[3-(3-methoxyphenyl)-2,6-dimethylthieno[2,3-b]pyridin-4-yl]sulfamoyl]piperidine-1-carboxylate (PubChem CID 70812778) has the molecular formula C29H30IN3O5S2 and a molecular weight of 691.61 g/mol. Its IUPAC name is benzyl 4-iodo-4-[[3-(3-methoxyphenyl)-2,6-dimethylthieno[2,3-b]pyridin-4-yl]sulfamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-iodo-4-[[3-(3-methoxyphenyl)-2,6-dimethylthieno[2,3-b]pyridin-4-yl]sulfamoyl]piperidine-1-carboxylate
PubChem CID70812778
Molecular FormulaC29H30IN3O5S2
Molecular Weight691.61 g/mol
Exact Mass691.07
IUPAC Namebenzyl 4-iodo-4-[[3-(3-methoxyphenyl)-2,6-dimethylthieno[2,3-b]pyridin-4-yl]sulfamoyl]piperidine-1-carboxylate
SMILESCOc1cccc(-c2c(C)sc3nc(C)cc(NS(=O)(=O)C4(I)CCN(C(=O)OCc5ccccc5)CC4)c23)c1
InChIInChI=1S/C29H30IN3O5S2/c1-19-16-24(26-25(20(2)39-27(26)31-19)22-10-7-11-23(17-22)37-3)32-40(35,36)29(30)12-14-33(15-13-29)28(34)38-18-21-8-5-4-6-9-21/h4-11,16-17H,12-15,18H2,1-3H3,(H,31,32)
InChIKeyBDJAALBNXFPDDV-UHFFFAOYSA-N
XLogP6.89
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.61
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl 4-iodo-4-[[3-(3-methoxyphenyl)-2,6-dimethylthieno[2,3-b]pyridin-4-yl]sulfamoyl]piperidine-1-carboxylate with MolForge

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Related Compounds

N-[3-(3-methoxyphenyl)-2,6-dimethylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide
CID 53250243
4-(methylamino)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 70380008
benzyl 4-(4-methoxyphenyl)sulfonyl-4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate
CID 139746782
benzyl 4-(5-methoxy-2-methylindole-1-carbonyl)piperazine-1-carboxylate
CID 71733013
benzyl 3-(4-methoxyphenyl)-2-oxo-8-azaspiro[4.5]dec-3-ene-8-carboxylate
CID 101123268
1-O-benzyl 3-O-methyl 3-methoxypyrrolidine-1,3-dicarboxylate
CID 58371984
benzyl (3R)-3-hydroxy-4,4-dimethoxypiperidine-1-carboxylate
CID 102421396
(3-methoxyphenyl)methyl piperazine-1-carboxylate
CID 69142530
1-O-benzyl 4-O-methyl 4-[(3-ethoxy-3-oxopropanoyl)amino]piperidine-1,4-dicarboxylate
CID 70987725
benzyl 4-carbamoyl-4-phenylpiperidine-1-carboxylate
CID 118012720
benzyl 4-[(2-methoxyphenyl)carbamoyl]-4-(methylamino)piperidine-1-carboxylate
CID 70380105
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276

Frequently Asked Questions

What is the IUPAC name of benzyl 4-iodo-4-[[3-(3-methoxyphenyl)-2,6-dimethylthieno[2,3-b]pyridin-4-yl]sulfamoyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-iodo-4-[[3-(3-methoxyphenyl)-2,6-dimethylthieno[2,3-b]pyridin-4-yl]sulfamoyl]piperidine-1-carboxylate (CID 70812778) is benzyl 4-iodo-4-[[3-(3-methoxyphenyl)-2,6-dimethylthieno[2,3-b]pyridin-4-yl]sulfamoyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-iodo-4-[[3-(3-methoxyphenyl)-2,6-dimethylthieno[2,3-b]pyridin-4-yl]sulfamoyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-iodo-4-[[3-(3-methoxyphenyl)-2,6-dimethylthieno[2,3-b]pyridin-4-yl]sulfamoyl]piperidine-1-carboxylate is COc1cccc(-c2c(C)sc3nc(C)cc(NS(=O)(=O)C4(I)CCN(C(=O)OCc5ccccc5)CC4)c23)c1.
What is the InChIKey of benzyl 4-iodo-4-[[3-(3-methoxyphenyl)-2,6-dimethylthieno[2,3-b]pyridin-4-yl]sulfamoyl]piperidine-1-carboxylate?
The InChIKey is BDJAALBNXFPDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30IN3O5S2/c1-19-16-24(26-25(20(2)39-27(26)31-19)22-10-7-11-23(17-22)37-3)32-40(35,36)29(30)12-14-33(15-13-29)28(34)38-18-21-8-5-4-6-9-21/h4-11,16-17H,12-15,18H2,1-3H3,(H,31,32).
What are the key properties of benzyl 4-iodo-4-[[3-(3-methoxyphenyl)-2,6-dimethylthieno[2,3-b]pyridin-4-yl]sulfamoyl]piperidine-1-carboxylate?
benzyl 4-iodo-4-[[3-(3-methoxyphenyl)-2,6-dimethylthieno[2,3-b]pyridin-4-yl]sulfamoyl]piperidine-1-carboxylate has a molecular weight of 691.61 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-iodo-4-[[3-(3-methoxyphenyl)-2,6-dimethylthieno[2,3-b]pyridin-4-yl]sulfamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 70812778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).