3-bromo-5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one

C16H12BrN5OS — CID 139308164

IUPAC3-bromo-5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one
SMILESO=C1c2scc(Br)c2CN1c1cccc(-c2nncn2C2CC2)n1
InChIInChI=1S/C16H12BrN5OS/c17-11-7-24-14-10(11)6-21(16(14)23)13-3-1-2-12(19-13)15-20-18-8-22(15)9-4-5-9/h1-3,7-9H,4-6H2
InChIKeyYKXVVMQTJPMNPH-UHFFFAOYSA-N
MW402.28 g/mol
LogP3.66
Rot. Bonds3

About 3-bromo-5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one

3-bromo-5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one (PubChem CID 139308164) has the molecular formula C16H12BrN5OS and a molecular weight of 402.28 g/mol. Its IUPAC name is 3-bromo-5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one.

Molecular Properties

Compound Name3-bromo-5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one
PubChem CID139308164
Molecular FormulaC16H12BrN5OS
Molecular Weight402.28 g/mol
Exact Mass400.99
IUPAC Name3-bromo-5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one
SMILESO=C1c2scc(Br)c2CN1c1cccc(-c2nncn2C2CC2)n1
InChIInChI=1S/C16H12BrN5OS/c17-11-7-24-14-10(11)6-21(16(14)23)13-3-1-2-12(19-13)15-20-18-8-22(15)9-4-5-9/h1-3,7-9H,4-6H2
InChIKeyYKXVVMQTJPMNPH-UHFFFAOYSA-N
XLogP3.66
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one?
The IUPAC name of 3-bromo-5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one (CID 139308164) is 3-bromo-5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one.
What is the SMILES notation for 3-bromo-5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one?
The canonical SMILES for 3-bromo-5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one is O=C1c2scc(Br)c2CN1c1cccc(-c2nncn2C2CC2)n1.
What is the InChIKey of 3-bromo-5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one?
The InChIKey is YKXVVMQTJPMNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN5OS/c17-11-7-24-14-10(11)6-21(16(14)23)13-3-1-2-12(19-13)15-20-18-8-22(15)9-4-5-9/h1-3,7-9H,4-6H2.
What are the key properties of 3-bromo-5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one?
3-bromo-5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one has a molecular weight of 402.28 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one is sourced from PubChem (CID 139308164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).