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

C40H45BrN12O2S2 — CID 158561612

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

3-bromo-5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one;5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(2-methylpropylamino)-4H-thieno[2,3-c]pyrrol-6-one;2-methylpropan-1-amine (PubChem CID 158561612) has the molecular formula C40H45BrN12O2S2 and a molecular weight of 869.92 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;5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(2-methylpropylamino)-4H-thieno[2,3-c]pyrrol-6-one;2-methylpropan-1-amine.

Molecular Properties

• Compound Name: 3-bromo-5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one;5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(2-methylpropylamino)-4H-thieno[2,3-c]pyrrol-6-one;2-methylpropan-1-amine
• PubChem CID: 158561612
• Molecular Formula: C40H45BrN12O2S2
• Molecular Weight: 869.92 g/mol
• Exact Mass: 868.24
• IUPAC Name: 3-bromo-5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one;5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(2-methylpropylamino)-4H-thieno[2,3-c]pyrrol-6-one;2-methylpropan-1-amine
• SMILES: CC(C)CN.CC(C)CNc1csc2c1CN(c1cccc(-c3nncn3C3CC3)n1)C2=O.O=C1c2scc(Br)c2CN1c1cccc(-c2nncn2C2CC2)n1
• InChI: InChI=1S/C20H22N6OS.C16H12BrN5OS.C4H11N/c1-12(2)8-21-16-10-28-18-14(16)9-25(20(18)27)17-5-3-4-15(23-17)19-24-22-11-26(19)13-6-7-13;17-11-7-24-14-10(11)6-21(16(14)23)13-3-1-2-12(19-13)15-20-18-8-22(15)9-4-5-9;1-4(2)3-5/h3-5,10-13,21H,6-9H2,1-2H3;1-3,7-9H,4-6H2;4H,3,5H2,1-2H3
• InChIKey: HQYMPDJWUSFOOE-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 165.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.92
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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;5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(2-methylpropylamino)-4H-thieno[2,3-c]pyrrol-6-one;2-methylpropan-1-amine?

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;5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(2-methylpropylamino)-4H-thieno[2,3-c]pyrrol-6-one;2-methylpropan-1-amine (CID 158561612) is 3-bromo-5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one;5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(2-methylpropylamino)-4H-thieno[2,3-c]pyrrol-6-one;2-methylpropan-1-amine.

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;5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(2-methylpropylamino)-4H-thieno[2,3-c]pyrrol-6-one;2-methylpropan-1-amine?

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;5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(2-methylpropylamino)-4H-thieno[2,3-c]pyrrol-6-one;2-methylpropan-1-amine is CC(C)CN.CC(C)CNc1csc2c1CN(c1cccc(-c3nncn3C3CC3)n1)C2=O.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;5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(2-methylpropylamino)-4H-thieno[2,3-c]pyrrol-6-one;2-methylpropan-1-amine?

The InChIKey is HQYMPDJWUSFOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6OS.C16H12BrN5OS.C4H11N/c1-12(2)8-21-16-10-28-18-14(16)9-25(20(18)27)17-5-3-4-15(23-17)19-24-22-11-26(19)13-6-7-13;17-11-7-24-14-10(11)6-21(16(14)23)13-3-1-2-12(19-13)15-20-18-8-22(15)9-4-5-9;1-4(2)3-5/h3-5,10-13,21H,6-9H2,1-2H3;1-3,7-9H,4-6H2;4H,3,5H2,1-2H3.

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;5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(2-methylpropylamino)-4H-thieno[2,3-c]pyrrol-6-one;2-methylpropan-1-amine?

3-bromo-5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one;5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(2-methylpropylamino)-4H-thieno[2,3-c]pyrrol-6-one;2-methylpropan-1-amine has a molecular weight of 869.92 g/mol, XLogP of 8.23, 10 rotatable bonds, 2 hydrogen bond donors, and 14 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;5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(2-methylpropylamino)-4H-thieno[2,3-c]pyrrol-6-one;2-methylpropan-1-amine is sourced from PubChem (CID 158561612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).