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

C35H30N10O2S2 — CID 139308171

IUPAC5-[6-[4-[2-[2-[5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]ethyl]cyclopropyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-methyl-4H-thieno[2,3-c]pyrrol-6-one
SMILESCc1cc2c(s1)C(=O)N(c1cccc(-c3nncn3C3CC3CCc3cc4c(s3)C(=O)N(c3cccc(-c5nncn5C5CC5)n3)C4)n1)C2
InChIInChI=1S/C35H30N10O2S2/c1-19-12-21-15-42(34(46)30(21)48-19)29-7-3-5-26(39-29)33-41-37-18-45(33)27-14-20(27)8-11-24-13-22-16-43(35(47)31(22)49-24)28-6-2-4-25(38-28)32-40-36-17-44(32)23-9-10-23/h2-7,12-13,17-18,20,23,27H,8-11,14-16H2,1H3
InChIKeyXINSNKHRDTWIOO-UHFFFAOYSA-N
MW686.83 g/mol
LogP6.27
Rot. Bonds9

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

5-[6-[4-[2-[2-[5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]ethyl]cyclopropyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-methyl-4H-thieno[2,3-c]pyrrol-6-one (PubChem CID 139308171) has the molecular formula C35H30N10O2S2 and a molecular weight of 686.83 g/mol. Its IUPAC name is 5-[6-[4-[2-[2-[5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]ethyl]cyclopropyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-methyl-4H-thieno[2,3-c]pyrrol-6-one.

Molecular Properties

Compound Name5-[6-[4-[2-[2-[5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]ethyl]cyclopropyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-methyl-4H-thieno[2,3-c]pyrrol-6-one
PubChem CID139308171
Molecular FormulaC35H30N10O2S2
Molecular Weight686.83 g/mol
Exact Mass686.20
IUPAC Name5-[6-[4-[2-[2-[5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]ethyl]cyclopropyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-methyl-4H-thieno[2,3-c]pyrrol-6-one
SMILESCc1cc2c(s1)C(=O)N(c1cccc(-c3nncn3C3CC3CCc3cc4c(s3)C(=O)N(c3cccc(-c5nncn5C5CC5)n3)C4)n1)C2
InChIInChI=1S/C35H30N10O2S2/c1-19-12-21-15-42(34(46)30(21)48-19)29-7-3-5-26(39-29)33-41-37-18-45(33)27-14-20(27)8-11-24-13-22-16-43(35(47)31(22)49-24)28-6-2-4-25(38-28)32-40-36-17-44(32)23-9-10-23/h2-7,12-13,17-18,20,23,27H,8-11,14-16H2,1H3
InChIKeyXINSNKHRDTWIOO-UHFFFAOYSA-N
XLogP6.27
TPSA127.82 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500686.83
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 5-[6-[4-[2-[2-[5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]ethyl]cyclopropyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-methyl-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-[2-[2-[5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]ethyl]cyclopropyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-methyl-4H-thieno[2,3-c]pyrrol-6-one?
The IUPAC name of 5-[6-[4-[2-[2-[5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]ethyl]cyclopropyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-methyl-4H-thieno[2,3-c]pyrrol-6-one (CID 139308171) is 5-[6-[4-[2-[2-[5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]ethyl]cyclopropyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-methyl-4H-thieno[2,3-c]pyrrol-6-one.
What is the SMILES notation for 5-[6-[4-[2-[2-[5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]ethyl]cyclopropyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-methyl-4H-thieno[2,3-c]pyrrol-6-one?
The canonical SMILES for 5-[6-[4-[2-[2-[5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]ethyl]cyclopropyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-methyl-4H-thieno[2,3-c]pyrrol-6-one is Cc1cc2c(s1)C(=O)N(c1cccc(-c3nncn3C3CC3CCc3cc4c(s3)C(=O)N(c3cccc(-c5nncn5C5CC5)n3)C4)n1)C2.
What is the InChIKey of 5-[6-[4-[2-[2-[5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]ethyl]cyclopropyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-methyl-4H-thieno[2,3-c]pyrrol-6-one?
The InChIKey is XINSNKHRDTWIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N10O2S2/c1-19-12-21-15-42(34(46)30(21)48-19)29-7-3-5-26(39-29)33-41-37-18-45(33)27-14-20(27)8-11-24-13-22-16-43(35(47)31(22)49-24)28-6-2-4-25(38-28)32-40-36-17-44(32)23-9-10-23/h2-7,12-13,17-18,20,23,27H,8-11,14-16H2,1H3.
What are the key properties of 5-[6-[4-[2-[2-[5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]ethyl]cyclopropyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-methyl-4H-thieno[2,3-c]pyrrol-6-one?
5-[6-[4-[2-[2-[5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]ethyl]cyclopropyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-methyl-4H-thieno[2,3-c]pyrrol-6-one has a molecular weight of 686.83 g/mol, XLogP of 6.27, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[4-[2-[2-[5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]ethyl]cyclopropyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-methyl-4H-thieno[2,3-c]pyrrol-6-one is sourced from PubChem (CID 139308171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).