N-[3,6-dimethyl-2-(1H-pyrazol-4-yl)thieno[2,3-b]pyridin-4-yl]-3-iodobenzenesulfonamide

C18H15IN4O2S2 — CID 70813089

IUPACN-[3,6-dimethyl-2-(1H-pyrazol-4-yl)thieno[2,3-b]pyridin-4-yl]-3-iodobenzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2cccc(I)c2)c2c(C)c(-c3cn[nH]c3)sc2n1
InChIInChI=1S/C18H15IN4O2S2/c1-10-6-15(23-27(24,25)14-5-3-4-13(19)7-14)16-11(2)17(26-18(16)22-10)12-8-20-21-9-12/h3-9H,1-2H3,(H,20,21)(H,22,23)
InChIKeyZXEVWJFNCJWRSH-UHFFFAOYSA-N
MW510.38 g/mol
LogP4.71
Rot. Bonds4

About N-[3,6-dimethyl-2-(1H-pyrazol-4-yl)thieno[2,3-b]pyridin-4-yl]-3-iodobenzenesulfonamide

N-[3,6-dimethyl-2-(1H-pyrazol-4-yl)thieno[2,3-b]pyridin-4-yl]-3-iodobenzenesulfonamide (PubChem CID 70813089) has the molecular formula C18H15IN4O2S2 and a molecular weight of 510.38 g/mol. Its IUPAC name is N-[3,6-dimethyl-2-(1H-pyrazol-4-yl)thieno[2,3-b]pyridin-4-yl]-3-iodobenzenesulfonamide.

Molecular Properties

Compound NameN-[3,6-dimethyl-2-(1H-pyrazol-4-yl)thieno[2,3-b]pyridin-4-yl]-3-iodobenzenesulfonamide
PubChem CID70813089
Molecular FormulaC18H15IN4O2S2
Molecular Weight510.38 g/mol
Exact Mass509.97
IUPAC NameN-[3,6-dimethyl-2-(1H-pyrazol-4-yl)thieno[2,3-b]pyridin-4-yl]-3-iodobenzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2cccc(I)c2)c2c(C)c(-c3cn[nH]c3)sc2n1
InChIInChI=1S/C18H15IN4O2S2/c1-10-6-15(23-27(24,25)14-5-3-4-13(19)7-14)16-11(2)17(26-18(16)22-10)12-8-20-21-9-12/h3-9H,1-2H3,(H,20,21)(H,22,23)
InChIKeyZXEVWJFNCJWRSH-UHFFFAOYSA-N
XLogP4.71
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.38
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[2-(3-methoxyphenyl)-3,6-dimethylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide
CID 53250695
3-chloro-N-[2,6-dimethyl-3-(1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide
CID 53250697
N-[3-(3-methoxyphenyl)-2,6-dimethylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide
CID 53250243
3-chloro-N-[6-methyl-3-(3-methylphenyl)-2-propan-2-ylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide
CID 70808888
3-chloro-N-[6-methyl-3-(3-methylphenyl)-2-(1,2-oxazol-4-yl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide
CID 70808924
3-chloro-N-[2-[3-(dimethylamino)prop-1-ynyl]-6-methyl-3-(3-methylphenyl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide
CID 70808907
N-(2-chloro-4-iodophenyl)-1H-pyrazole-4-sulfonamide
CID 47364015
3-chloro-N-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide
CID 53250394
3-chloro-N-[6-methyl-3-(3-methylphenyl)-2-pyrrolidin-1-ylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide
CID 70808881
3-chloro-N-[6-methyl-3-(3-methylphenyl)-2-(2-oxopropyl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide
CID 148643253
N-(2-bromo-5-iodophenyl)-1H-pyrazole-4-sulfonamide
CID 113231021
3-[1-(methylamino)ethyl]-N-(1H-pyrazol-4-yl)benzenesulfonamide
CID 43540299

Frequently Asked Questions

What is the IUPAC name of N-[3,6-dimethyl-2-(1H-pyrazol-4-yl)thieno[2,3-b]pyridin-4-yl]-3-iodobenzenesulfonamide?
The IUPAC name of N-[3,6-dimethyl-2-(1H-pyrazol-4-yl)thieno[2,3-b]pyridin-4-yl]-3-iodobenzenesulfonamide (CID 70813089) is N-[3,6-dimethyl-2-(1H-pyrazol-4-yl)thieno[2,3-b]pyridin-4-yl]-3-iodobenzenesulfonamide.
What is the SMILES notation for N-[3,6-dimethyl-2-(1H-pyrazol-4-yl)thieno[2,3-b]pyridin-4-yl]-3-iodobenzenesulfonamide?
The canonical SMILES for N-[3,6-dimethyl-2-(1H-pyrazol-4-yl)thieno[2,3-b]pyridin-4-yl]-3-iodobenzenesulfonamide is Cc1cc(NS(=O)(=O)c2cccc(I)c2)c2c(C)c(-c3cn[nH]c3)sc2n1.
What is the InChIKey of N-[3,6-dimethyl-2-(1H-pyrazol-4-yl)thieno[2,3-b]pyridin-4-yl]-3-iodobenzenesulfonamide?
The InChIKey is ZXEVWJFNCJWRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15IN4O2S2/c1-10-6-15(23-27(24,25)14-5-3-4-13(19)7-14)16-11(2)17(26-18(16)22-10)12-8-20-21-9-12/h3-9H,1-2H3,(H,20,21)(H,22,23).
What are the key properties of N-[3,6-dimethyl-2-(1H-pyrazol-4-yl)thieno[2,3-b]pyridin-4-yl]-3-iodobenzenesulfonamide?
N-[3,6-dimethyl-2-(1H-pyrazol-4-yl)thieno[2,3-b]pyridin-4-yl]-3-iodobenzenesulfonamide has a molecular weight of 510.38 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,6-dimethyl-2-(1H-pyrazol-4-yl)thieno[2,3-b]pyridin-4-yl]-3-iodobenzenesulfonamide is sourced from PubChem (CID 70813089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).