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

C41H43N11O3S2 — CID 157302669

IUPAC5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(2-methylpropylamino)-4H-thieno[2,3-c]pyrrol-6-one;5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(oxan-4-yl)-4H-thieno[2,3-c]pyrrol-6-one
SMILESCC(C)CNc1csc2c1CN(c1cccc(-c3nncn3C3CC3)n1)C2=O.O=C1c2scc(C3CCOCC3)c2CN1c1cccc(-c2nncn2C2CC2)n1
InChIInChI=1S/C21H21N5O2S.C20H22N6OS/c27-21-19-15(16(11-29-19)13-6-8-28-9-7-13)10-25(21)18-3-1-2-17(23-18)20-24-22-12-26(20)14-4-5-14;1-12(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/h1-3,11-14H,4-10H2;3-5,10-13,21H,6-9H2,1-2H3
InChIKeyBCBWVMGEKXTFDT-UHFFFAOYSA-N
MW802.00 g/mol
LogP7.76
Rot. Bonds10

About 5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(2-methylpropylamino)-4H-thieno[2,3-c]pyrrol-6-one;5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(oxan-4-yl)-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;5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(oxan-4-yl)-4H-thieno[2,3-c]pyrrol-6-one (PubChem CID 157302669) has the molecular formula C41H43N11O3S2 and a molecular weight of 802.00 g/mol. Its IUPAC name is 5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(2-methylpropylamino)-4H-thieno[2,3-c]pyrrol-6-one;5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(oxan-4-yl)-4H-thieno[2,3-c]pyrrol-6-one.

Molecular Properties

Compound Name5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(2-methylpropylamino)-4H-thieno[2,3-c]pyrrol-6-one;5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(oxan-4-yl)-4H-thieno[2,3-c]pyrrol-6-one
PubChem CID157302669
Molecular FormulaC41H43N11O3S2
Molecular Weight802.00 g/mol
Exact Mass801.30
IUPAC Name5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(2-methylpropylamino)-4H-thieno[2,3-c]pyrrol-6-one;5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(oxan-4-yl)-4H-thieno[2,3-c]pyrrol-6-one
SMILESCC(C)CNc1csc2c1CN(c1cccc(-c3nncn3C3CC3)n1)C2=O.O=C1c2scc(C3CCOCC3)c2CN1c1cccc(-c2nncn2C2CC2)n1
InChIInChI=1S/C21H21N5O2S.C20H22N6OS/c27-21-19-15(16(11-29-19)13-6-8-28-9-7-13)10-25(21)18-3-1-2-17(23-18)20-24-22-12-26(20)14-4-5-14;1-12(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/h1-3,11-14H,4-10H2;3-5,10-13,21H,6-9H2,1-2H3
InChIKeyBCBWVMGEKXTFDT-UHFFFAOYSA-N
XLogP7.76
TPSA149.08 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.00
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(2-methylpropylamino)-4H-thieno[2,3-c]pyrrol-6-one;5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(oxan-4-yl)-4H-thieno[2,3-c]pyrrol-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(2-methylpropylamino)-4H-thieno[2,3-c]pyrrol-6-one;5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(oxan-4-yl)-4H-thieno[2,3-c]pyrrol-6-one?
The IUPAC name of 5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(2-methylpropylamino)-4H-thieno[2,3-c]pyrrol-6-one;5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(oxan-4-yl)-4H-thieno[2,3-c]pyrrol-6-one (CID 157302669) is 5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(2-methylpropylamino)-4H-thieno[2,3-c]pyrrol-6-one;5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(oxan-4-yl)-4H-thieno[2,3-c]pyrrol-6-one.
What is the SMILES notation for 5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(2-methylpropylamino)-4H-thieno[2,3-c]pyrrol-6-one;5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(oxan-4-yl)-4H-thieno[2,3-c]pyrrol-6-one?
The canonical SMILES for 5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(2-methylpropylamino)-4H-thieno[2,3-c]pyrrol-6-one;5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(oxan-4-yl)-4H-thieno[2,3-c]pyrrol-6-one is CC(C)CNc1csc2c1CN(c1cccc(-c3nncn3C3CC3)n1)C2=O.O=C1c2scc(C3CCOCC3)c2CN1c1cccc(-c2nncn2C2CC2)n1.
What is the InChIKey of 5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(2-methylpropylamino)-4H-thieno[2,3-c]pyrrol-6-one;5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(oxan-4-yl)-4H-thieno[2,3-c]pyrrol-6-one?
The InChIKey is BCBWVMGEKXTFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S.C20H22N6OS/c27-21-19-15(16(11-29-19)13-6-8-28-9-7-13)10-25(21)18-3-1-2-17(23-18)20-24-22-12-26(20)14-4-5-14;1-12(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/h1-3,11-14H,4-10H2;3-5,10-13,21H,6-9H2,1-2H3.
What are the key properties of 5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(2-methylpropylamino)-4H-thieno[2,3-c]pyrrol-6-one;5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(oxan-4-yl)-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;5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(oxan-4-yl)-4H-thieno[2,3-c]pyrrol-6-one has a molecular weight of 802.00 g/mol, XLogP of 7.76, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(2-methylpropylamino)-4H-thieno[2,3-c]pyrrol-6-one;5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(oxan-4-yl)-4H-thieno[2,3-c]pyrrol-6-one is sourced from PubChem (CID 157302669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).