6-(2-chloro-4-iodoanilino)-N-(3-hydroxypropyl)-3,5-dimethyl-4-oxothieno[3,2-c]pyridine-7-carboxamide

C19H19ClIN3O3S — CID 53357967

IUPAC6-(2-chloro-4-iodoanilino)-N-(3-hydroxypropyl)-3,5-dimethyl-4-oxothieno[3,2-c]pyridine-7-carboxamide
SMILESCc1csc2c(C(=O)NCCCO)c(Nc3ccc(I)cc3Cl)n(C)c(=O)c12
InChIInChI=1S/C19H19ClIN3O3S/c1-10-9-28-16-14(10)19(27)24(2)17(15(16)18(26)22-6-3-7-25)23-13-5-4-11(21)8-12(13)20/h4-5,8-9,23,25H,3,6-7H2,1-2H3,(H,22,26)
InChIKeyQAWIGSAAMXKTMI-UHFFFAOYSA-N
MW531.80 g/mol
LogP4.02
Rot. Bonds6

About 6-(2-chloro-4-iodoanilino)-N-(3-hydroxypropyl)-3,5-dimethyl-4-oxothieno[3,2-c]pyridine-7-carboxamide

6-(2-chloro-4-iodoanilino)-N-(3-hydroxypropyl)-3,5-dimethyl-4-oxothieno[3,2-c]pyridine-7-carboxamide (PubChem CID 53357967) has the molecular formula C19H19ClIN3O3S and a molecular weight of 531.80 g/mol. Its IUPAC name is 6-(2-chloro-4-iodoanilino)-N-(3-hydroxypropyl)-3,5-dimethyl-4-oxothieno[3,2-c]pyridine-7-carboxamide.

Molecular Properties

Compound Name6-(2-chloro-4-iodoanilino)-N-(3-hydroxypropyl)-3,5-dimethyl-4-oxothieno[3,2-c]pyridine-7-carboxamide
PubChem CID53357967
Molecular FormulaC19H19ClIN3O3S
Molecular Weight531.80 g/mol
Exact Mass530.99
IUPAC Name6-(2-chloro-4-iodoanilino)-N-(3-hydroxypropyl)-3,5-dimethyl-4-oxothieno[3,2-c]pyridine-7-carboxamide
SMILESCc1csc2c(C(=O)NCCCO)c(Nc3ccc(I)cc3Cl)n(C)c(=O)c12
InChIInChI=1S/C19H19ClIN3O3S/c1-10-9-28-16-14(10)19(27)24(2)17(15(16)18(26)22-6-3-7-25)23-13-5-4-11(21)8-12(13)20/h4-5,8-9,23,25H,3,6-7H2,1-2H3,(H,22,26)
InChIKeyQAWIGSAAMXKTMI-UHFFFAOYSA-N
XLogP4.02
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.80
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-iodoanilino)-N-(3-hydroxypropyl)-3,5-dimethyl-4-oxothieno[3,2-c]pyridine-7-carboxamide?
The IUPAC name of 6-(2-chloro-4-iodoanilino)-N-(3-hydroxypropyl)-3,5-dimethyl-4-oxothieno[3,2-c]pyridine-7-carboxamide (CID 53357967) is 6-(2-chloro-4-iodoanilino)-N-(3-hydroxypropyl)-3,5-dimethyl-4-oxothieno[3,2-c]pyridine-7-carboxamide.
What is the SMILES notation for 6-(2-chloro-4-iodoanilino)-N-(3-hydroxypropyl)-3,5-dimethyl-4-oxothieno[3,2-c]pyridine-7-carboxamide?
The canonical SMILES for 6-(2-chloro-4-iodoanilino)-N-(3-hydroxypropyl)-3,5-dimethyl-4-oxothieno[3,2-c]pyridine-7-carboxamide is Cc1csc2c(C(=O)NCCCO)c(Nc3ccc(I)cc3Cl)n(C)c(=O)c12.
What is the InChIKey of 6-(2-chloro-4-iodoanilino)-N-(3-hydroxypropyl)-3,5-dimethyl-4-oxothieno[3,2-c]pyridine-7-carboxamide?
The InChIKey is QAWIGSAAMXKTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClIN3O3S/c1-10-9-28-16-14(10)19(27)24(2)17(15(16)18(26)22-6-3-7-25)23-13-5-4-11(21)8-12(13)20/h4-5,8-9,23,25H,3,6-7H2,1-2H3,(H,22,26).
What are the key properties of 6-(2-chloro-4-iodoanilino)-N-(3-hydroxypropyl)-3,5-dimethyl-4-oxothieno[3,2-c]pyridine-7-carboxamide?
6-(2-chloro-4-iodoanilino)-N-(3-hydroxypropyl)-3,5-dimethyl-4-oxothieno[3,2-c]pyridine-7-carboxamide has a molecular weight of 531.80 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-iodoanilino)-N-(3-hydroxypropyl)-3,5-dimethyl-4-oxothieno[3,2-c]pyridine-7-carboxamide is sourced from PubChem (CID 53357967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).