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

C23H20N6O2S — CID 126758571

IUPAC2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=C(c1cnn(-c2nc3sccc3c(=O)[nH]2)c1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C23H20N6O2S/c30-20-17-7-10-32-21(17)27-23(26-20)29-13-15(11-25-29)22(31)28-8-5-14(6-9-28)18-12-24-19-4-2-1-3-16(18)19/h1-4,7,10-14,24H,5-6,8-9H2,(H,26,27,30)
InChIKeyQNWFSNMYFQZJJO-UHFFFAOYSA-N
MW444.52 g/mol
LogP3.67
Rot. Bonds3

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

2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 126758571) has the molecular formula C23H20N6O2S and a molecular weight of 444.52 g/mol. Its IUPAC name is 2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID126758571
Molecular FormulaC23H20N6O2S
Molecular Weight444.52 g/mol
Exact Mass444.14
IUPAC Name2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=C(c1cnn(-c2nc3sccc3c(=O)[nH]2)c1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C23H20N6O2S/c30-20-17-7-10-32-21(17)27-23(26-20)29-13-15(11-25-29)22(31)28-8-5-14(6-9-28)18-12-24-19-4-2-1-3-16(18)19/h1-4,7,10-14,24H,5-6,8-9H2,(H,26,27,30)
InChIKeyQNWFSNMYFQZJJO-UHFFFAOYSA-N
XLogP3.67
TPSA99.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 126758571) is 2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one is O=C(c1cnn(-c2nc3sccc3c(=O)[nH]2)c1)N1CCC(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is QNWFSNMYFQZJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2S/c30-20-17-7-10-32-21(17)27-23(26-20)29-13-15(11-25-29)22(31)28-8-5-14(6-9-28)18-12-24-19-4-2-1-3-16(18)19/h1-4,7,10-14,24H,5-6,8-9H2,(H,26,27,30).
What are the key properties of 2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one?
2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 444.52 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 126758571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).