2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one

C25H21N5O2S — CID 137049244

IUPAC2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=C(c1ccnc(-c2nc3ccsc3c(=O)[nH]2)c1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C25H21N5O2S/c31-24-22-20(8-12-33-22)28-23(29-24)21-13-16(5-9-26-21)25(32)30-10-6-15(7-11-30)18-14-27-19-4-2-1-3-17(18)19/h1-5,8-9,12-15,27H,6-7,10-11H2,(H,28,29,31)
InChIKeyUXTWQFFKOZIIBD-UHFFFAOYSA-N
MW455.54 g/mol
LogP4.55
Rot. Bonds3

About 2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 137049244) has the molecular formula C25H21N5O2S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID137049244
Molecular FormulaC25H21N5O2S
Molecular Weight455.54 g/mol
Exact Mass455.14
IUPAC Name2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=C(c1ccnc(-c2nc3ccsc3c(=O)[nH]2)c1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C25H21N5O2S/c31-24-22-20(8-12-33-22)28-23(29-24)21-13-16(5-9-26-21)25(32)30-10-6-15(7-11-30)18-14-27-19-4-2-1-3-17(18)19/h1-5,8-9,12-15,27H,6-7,10-11H2,(H,28,29,31)
InChIKeyUXTWQFFKOZIIBD-UHFFFAOYSA-N
XLogP4.55
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 137049244) is 2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one is O=C(c1ccnc(-c2nc3ccsc3c(=O)[nH]2)c1)N1CCC(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is UXTWQFFKOZIIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2S/c31-24-22-20(8-12-33-22)28-23(29-24)21-13-16(5-9-26-21)25(32)30-10-6-15(7-11-30)18-14-27-19-4-2-1-3-17(18)19/h1-5,8-9,12-15,27H,6-7,10-11H2,(H,28,29,31).
What are the key properties of 2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 455.54 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137049244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).