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

C20H22N6OS — CID 139307714

IUPAC5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(2-methylpropylamino)-4H-thieno[2,3-c]pyrrol-6-one
SMILESCC(C)CNc1csc2c1CN(c1cccc(-c3nncn3C3CC3)n1)C2=O
InChIInChI=1S/C20H22N6OS/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/h3-5,10-13,21H,6-9H2,1-2H3
InChIKeyCPCIMGAVQQWVSF-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.96
Rot. Bonds6

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-(2-methylpropylamino)-4H-thieno[2,3-c]pyrrol-6-one (PubChem CID 139307714) has the molecular formula C20H22N6OS and a molecular weight of 394.50 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.

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
PubChem CID139307714
Molecular FormulaC20H22N6OS
Molecular Weight394.50 g/mol
Exact Mass394.16
IUPAC Name5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(2-methylpropylamino)-4H-thieno[2,3-c]pyrrol-6-one
SMILESCC(C)CNc1csc2c1CN(c1cccc(-c3nncn3C3CC3)n1)C2=O
InChIInChI=1S/C20H22N6OS/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/h3-5,10-13,21H,6-9H2,1-2H3
InChIKeyCPCIMGAVQQWVSF-UHFFFAOYSA-N
XLogP3.96
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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?
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 (CID 139307714) is 5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(2-methylpropylamino)-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?
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 is CC(C)CNc1csc2c1CN(c1cccc(-c3nncn3C3CC3)n1)C2=O.
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?
The InChIKey is CPCIMGAVQQWVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6OS/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/h3-5,10-13,21H,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-(2-methylpropylamino)-4H-thieno[2,3-c]pyrrol-6-one has a molecular weight of 394.50 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 139307714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).