1-[5-(4-amino-7-piperidin-4-ylthieno[3,2-c]pyridin-3-yl)-2,3-dihydroindol-1-yl]-2-phenylethanone

C28H28N4OS — CID 53467174

IUPAC1-[5-(4-amino-7-piperidin-4-ylthieno[3,2-c]pyridin-3-yl)-2,3-dihydroindol-1-yl]-2-phenylethanone
SMILESNc1ncc(C2CCNCC2)c2scc(-c3ccc4c(c3)CCN4C(=O)Cc3ccccc3)c12
InChIInChI=1S/C28H28N4OS/c29-28-26-23(17-34-27(26)22(16-31-28)19-8-11-30-12-9-19)20-6-7-24-21(15-20)10-13-32(24)25(33)14-18-4-2-1-3-5-18/h1-7,15-17,19,30H,8-14H2,(H2,29,31)
InChIKeyLCRXWSJBFYHPTM-UHFFFAOYSA-N
MW468.63 g/mol
LogP5.14
Rot. Bonds4

About 1-[5-(4-amino-7-piperidin-4-ylthieno[3,2-c]pyridin-3-yl)-2,3-dihydroindol-1-yl]-2-phenylethanone

1-[5-(4-amino-7-piperidin-4-ylthieno[3,2-c]pyridin-3-yl)-2,3-dihydroindol-1-yl]-2-phenylethanone (PubChem CID 53467174) has the molecular formula C28H28N4OS and a molecular weight of 468.63 g/mol. Its IUPAC name is 1-[5-(4-amino-7-piperidin-4-ylthieno[3,2-c]pyridin-3-yl)-2,3-dihydroindol-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[5-(4-amino-7-piperidin-4-ylthieno[3,2-c]pyridin-3-yl)-2,3-dihydroindol-1-yl]-2-phenylethanone
PubChem CID53467174
Molecular FormulaC28H28N4OS
Molecular Weight468.63 g/mol
Exact Mass468.20
IUPAC Name1-[5-(4-amino-7-piperidin-4-ylthieno[3,2-c]pyridin-3-yl)-2,3-dihydroindol-1-yl]-2-phenylethanone
SMILESNc1ncc(C2CCNCC2)c2scc(-c3ccc4c(c3)CCN4C(=O)Cc3ccccc3)c12
InChIInChI=1S/C28H28N4OS/c29-28-26-23(17-34-27(26)22(16-31-28)19-8-11-30-12-9-19)20-6-7-24-21(15-20)10-13-32(24)25(33)14-18-4-2-1-3-5-18/h1-7,15-17,19,30H,8-14H2,(H2,29,31)
InChIKeyLCRXWSJBFYHPTM-UHFFFAOYSA-N
XLogP5.14
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.63
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-amino-7-piperidin-4-ylthieno[3,2-c]pyridin-3-yl)-2,3-dihydroindol-1-yl]-2-phenylethanone?
The IUPAC name of 1-[5-(4-amino-7-piperidin-4-ylthieno[3,2-c]pyridin-3-yl)-2,3-dihydroindol-1-yl]-2-phenylethanone (CID 53467174) is 1-[5-(4-amino-7-piperidin-4-ylthieno[3,2-c]pyridin-3-yl)-2,3-dihydroindol-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[5-(4-amino-7-piperidin-4-ylthieno[3,2-c]pyridin-3-yl)-2,3-dihydroindol-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[5-(4-amino-7-piperidin-4-ylthieno[3,2-c]pyridin-3-yl)-2,3-dihydroindol-1-yl]-2-phenylethanone is Nc1ncc(C2CCNCC2)c2scc(-c3ccc4c(c3)CCN4C(=O)Cc3ccccc3)c12.
What is the InChIKey of 1-[5-(4-amino-7-piperidin-4-ylthieno[3,2-c]pyridin-3-yl)-2,3-dihydroindol-1-yl]-2-phenylethanone?
The InChIKey is LCRXWSJBFYHPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4OS/c29-28-26-23(17-34-27(26)22(16-31-28)19-8-11-30-12-9-19)20-6-7-24-21(15-20)10-13-32(24)25(33)14-18-4-2-1-3-5-18/h1-7,15-17,19,30H,8-14H2,(H2,29,31).
What are the key properties of 1-[5-(4-amino-7-piperidin-4-ylthieno[3,2-c]pyridin-3-yl)-2,3-dihydroindol-1-yl]-2-phenylethanone?
1-[5-(4-amino-7-piperidin-4-ylthieno[3,2-c]pyridin-3-yl)-2,3-dihydroindol-1-yl]-2-phenylethanone has a molecular weight of 468.63 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-amino-7-piperidin-4-ylthieno[3,2-c]pyridin-3-yl)-2,3-dihydroindol-1-yl]-2-phenylethanone is sourced from PubChem (CID 53467174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).