N-iodo-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophene-2-sulfonamide

C18H14IN3O3S2 — CID 143540303

IUPACN-iodo-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophene-2-sulfonamide
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3ccc(S(=O)(=O)NI)s3)cc12
InChIInChI=1S/C18H14IN3O3S2/c1-25-15-5-3-2-4-12(15)14-10-21-18-13(14)8-11(9-20-18)16-6-7-17(26-16)27(23,24)22-19/h2-10,22H,1H3,(H,20,21)
InChIKeyNPQMQRPMYOJGLO-UHFFFAOYSA-N
MW511.37 g/mol
LogP4.60
Rot. Bonds5

About N-iodo-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophene-2-sulfonamide

N-iodo-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophene-2-sulfonamide (PubChem CID 143540303) has the molecular formula C18H14IN3O3S2 and a molecular weight of 511.37 g/mol. Its IUPAC name is N-iodo-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-iodo-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophene-2-sulfonamide
PubChem CID143540303
Molecular FormulaC18H14IN3O3S2
Molecular Weight511.37 g/mol
Exact Mass510.95
IUPAC NameN-iodo-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophene-2-sulfonamide
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3ccc(S(=O)(=O)NI)s3)cc12
InChIInChI=1S/C18H14IN3O3S2/c1-25-15-5-3-2-4-12(15)14-10-21-18-13(14)8-11(9-20-18)16-6-7-17(26-16)27(23,24)22-19/h2-10,22H,1H3,(H,20,21)
InChIKeyNPQMQRPMYOJGLO-UHFFFAOYSA-N
XLogP4.60
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.37
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-iodo-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophene-2-sulfonamide?
The IUPAC name of N-iodo-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophene-2-sulfonamide (CID 143540303) is N-iodo-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-iodo-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-iodo-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophene-2-sulfonamide is COc1ccccc1-c1c[nH]c2ncc(-c3ccc(S(=O)(=O)NI)s3)cc12.
What is the InChIKey of N-iodo-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophene-2-sulfonamide?
The InChIKey is NPQMQRPMYOJGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14IN3O3S2/c1-25-15-5-3-2-4-12(15)14-10-21-18-13(14)8-11(9-20-18)16-6-7-17(26-16)27(23,24)22-19/h2-10,22H,1H3,(H,20,21).
What are the key properties of N-iodo-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophene-2-sulfonamide?
N-iodo-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophene-2-sulfonamide has a molecular weight of 511.37 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-iodo-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 143540303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).