1-[(1R)-1-[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]ethyl]pyrrolidine-2,5-dione

C26H25ClN4O4S — CID 166784949

IUPAC1-[(1R)-1-[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]ethyl]pyrrolidine-2,5-dione
SMILESC[C@H](c1cc2nccc(-c3cc(Cl)cc4c3OC(C(=O)N3CCNCC3)C4)c2s1)N1C(=O)CCC1=O
InChIInChI=1S/C26H25ClN4O4S/c1-14(31-22(32)2-3-23(31)33)21-13-19-25(36-21)17(4-5-29-19)18-12-16(27)10-15-11-20(35-24(15)18)26(34)30-8-6-28-7-9-30/h4-5,10,12-14,20,28H,2-3,6-9,11H2,1H3/t14-,20?/m1/s1
InChIKeyIUNRIKBVVRDGFM-QMRFKDRMSA-N
MW525.03 g/mol
LogP3.56
Rot. Bonds4

About 1-[(1R)-1-[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]ethyl]pyrrolidine-2,5-dione

1-[(1R)-1-[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]ethyl]pyrrolidine-2,5-dione (PubChem CID 166784949) has the molecular formula C26H25ClN4O4S and a molecular weight of 525.03 g/mol. Its IUPAC name is 1-[(1R)-1-[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]ethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[(1R)-1-[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]ethyl]pyrrolidine-2,5-dione
PubChem CID166784949
Molecular FormulaC26H25ClN4O4S
Molecular Weight525.03 g/mol
Exact Mass524.13
IUPAC Name1-[(1R)-1-[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]ethyl]pyrrolidine-2,5-dione
SMILESC[C@H](c1cc2nccc(-c3cc(Cl)cc4c3OC(C(=O)N3CCNCC3)C4)c2s1)N1C(=O)CCC1=O
InChIInChI=1S/C26H25ClN4O4S/c1-14(31-22(32)2-3-23(31)33)21-13-19-25(36-21)17(4-5-29-19)18-12-16(27)10-15-11-20(35-24(15)18)26(34)30-8-6-28-7-9-30/h4-5,10,12-14,20,28H,2-3,6-9,11H2,1H3/t14-,20?/m1/s1
InChIKeyIUNRIKBVVRDGFM-QMRFKDRMSA-N
XLogP3.56
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.03
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(1R)-1-[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]ethyl]pyrrolidine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]ethyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[(1R)-1-[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]ethyl]pyrrolidine-2,5-dione (CID 166784949) is 1-[(1R)-1-[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]ethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[(1R)-1-[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[(1R)-1-[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]ethyl]pyrrolidine-2,5-dione is C[C@H](c1cc2nccc(-c3cc(Cl)cc4c3OC(C(=O)N3CCNCC3)C4)c2s1)N1C(=O)CCC1=O.
What is the InChIKey of 1-[(1R)-1-[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]ethyl]pyrrolidine-2,5-dione?
The InChIKey is IUNRIKBVVRDGFM-QMRFKDRMSA-N. The full InChI is InChI=1S/C26H25ClN4O4S/c1-14(31-22(32)2-3-23(31)33)21-13-19-25(36-21)17(4-5-29-19)18-12-16(27)10-15-11-20(35-24(15)18)26(34)30-8-6-28-7-9-30/h4-5,10,12-14,20,28H,2-3,6-9,11H2,1H3/t14-,20?/m1/s1.
What are the key properties of 1-[(1R)-1-[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]ethyl]pyrrolidine-2,5-dione?
1-[(1R)-1-[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]ethyl]pyrrolidine-2,5-dione has a molecular weight of 525.03 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 166784949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).