6-chloro-N-[[5-oxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-3-yl]methylsulfonyl]thieno[2,3-b]pyridine-2-carboxamide

C24H23ClN4O5S2 — CID 87698063

IUPAC6-chloro-N-[[5-oxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-3-yl]methylsulfonyl]thieno[2,3-b]pyridine-2-carboxamide
SMILESO=C(NS(=O)(=O)CC1CC(=O)N(c2ccc(N3CCCCC3=O)cc2)C1)c1cc2ccc(Cl)nc2s1
InChIInChI=1S/C24H23ClN4O5S2/c25-20-9-4-16-12-19(35-24(16)26-20)23(32)27-36(33,34)14-15-11-22(31)29(13-15)18-7-5-17(6-8-18)28-10-2-1-3-21(28)30/h4-9,12,15H,1-3,10-11,13-14H2,(H,27,32)
InChIKeyJZCBQGYAQHELRM-UHFFFAOYSA-N
MW547.06 g/mol
LogP3.58
Rot. Bonds6

About 6-chloro-N-[[5-oxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-3-yl]methylsulfonyl]thieno[2,3-b]pyridine-2-carboxamide

6-chloro-N-[[5-oxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-3-yl]methylsulfonyl]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 87698063) has the molecular formula C24H23ClN4O5S2 and a molecular weight of 547.06 g/mol. Its IUPAC name is 6-chloro-N-[[5-oxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-3-yl]methylsulfonyl]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[[5-oxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-3-yl]methylsulfonyl]thieno[2,3-b]pyridine-2-carboxamide
PubChem CID87698063
Molecular FormulaC24H23ClN4O5S2
Molecular Weight547.06 g/mol
Exact Mass546.08
IUPAC Name6-chloro-N-[[5-oxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-3-yl]methylsulfonyl]thieno[2,3-b]pyridine-2-carboxamide
SMILESO=C(NS(=O)(=O)CC1CC(=O)N(c2ccc(N3CCCCC3=O)cc2)C1)c1cc2ccc(Cl)nc2s1
InChIInChI=1S/C24H23ClN4O5S2/c25-20-9-4-16-12-19(35-24(16)26-20)23(32)27-36(33,34)14-15-11-22(31)29(13-15)18-7-5-17(6-8-18)28-10-2-1-3-21(28)30/h4-9,12,15H,1-3,10-11,13-14H2,(H,27,32)
InChIKeyJZCBQGYAQHELRM-UHFFFAOYSA-N
XLogP3.58
TPSA116.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.06
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[[5-oxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-3-yl]methylsulfonyl]thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 6-chloro-N-[[5-oxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-3-yl]methylsulfonyl]thieno[2,3-b]pyridine-2-carboxamide (CID 87698063) is 6-chloro-N-[[5-oxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-3-yl]methylsulfonyl]thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[[5-oxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-3-yl]methylsulfonyl]thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 6-chloro-N-[[5-oxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-3-yl]methylsulfonyl]thieno[2,3-b]pyridine-2-carboxamide is O=C(NS(=O)(=O)CC1CC(=O)N(c2ccc(N3CCCCC3=O)cc2)C1)c1cc2ccc(Cl)nc2s1.
What is the InChIKey of 6-chloro-N-[[5-oxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-3-yl]methylsulfonyl]thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is JZCBQGYAQHELRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O5S2/c25-20-9-4-16-12-19(35-24(16)26-20)23(32)27-36(33,34)14-15-11-22(31)29(13-15)18-7-5-17(6-8-18)28-10-2-1-3-21(28)30/h4-9,12,15H,1-3,10-11,13-14H2,(H,27,32).
What are the key properties of 6-chloro-N-[[5-oxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-3-yl]methylsulfonyl]thieno[2,3-b]pyridine-2-carboxamide?
6-chloro-N-[[5-oxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-3-yl]methylsulfonyl]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 547.06 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[[5-oxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-3-yl]methylsulfonyl]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 87698063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).