2-(2-acetylphenyl)-5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one;N-cyclopropyl-N-methanimidoyl-6-(6-oxo-4H-thieno[2,3-c]pyrrol-5-yl)pyridine-2-carboximidamide

C40H34N10O3S2 — CID 142619232

IUPAC2-(2-acetylphenyl)-5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one;N-cyclopropyl-N-methanimidoyl-6-(6-oxo-4H-thieno[2,3-c]pyrrol-5-yl)pyridine-2-carboximidamide
SMILESCC(=O)c1ccccc1-c1cc2c(s1)C(=O)N(c1cccc(-c3nncn3C3CC3)n1)C2.[H]/N=C/N(/C(=N/[H])c1cccc(N2Cc3ccsc3C2=O)n1)C1CC1
InChIInChI=1S/C24H19N5O2S.C16H15N5OS/c1-14(30)17-5-2-3-6-18(17)20-11-15-12-28(24(31)22(15)32-20)21-8-4-7-19(26-21)23-27-25-13-29(23)16-9-10-16;17-9-21(11-4-5-11)15(18)12-2-1-3-13(19-12)20-8-10-6-7-23-14(10)16(20)22/h2-8,11,13,16H,9-10,12H2,1H3;1-3,6-7,9,11,17-18H,4-5,8H2/b;17-9+,18-15+
InChIKeyPVLQFYRDESREFD-ICSRQCGXSA-N
MW766.91 g/mol
LogP7.47
Rot. Bonds9

About 2-(2-acetylphenyl)-5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one;N-cyclopropyl-N-methanimidoyl-6-(6-oxo-4H-thieno[2,3-c]pyrrol-5-yl)pyridine-2-carboximidamide

2-(2-acetylphenyl)-5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one;N-cyclopropyl-N-methanimidoyl-6-(6-oxo-4H-thieno[2,3-c]pyrrol-5-yl)pyridine-2-carboximidamide (PubChem CID 142619232) has the molecular formula C40H34N10O3S2 and a molecular weight of 766.91 g/mol. Its IUPAC name is 2-(2-acetylphenyl)-5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one;N-cyclopropyl-N-methanimidoyl-6-(6-oxo-4H-thieno[2,3-c]pyrrol-5-yl)pyridine-2-carboximidamide.

Molecular Properties

Compound Name2-(2-acetylphenyl)-5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one;N-cyclopropyl-N-methanimidoyl-6-(6-oxo-4H-thieno[2,3-c]pyrrol-5-yl)pyridine-2-carboximidamide
PubChem CID142619232
Molecular FormulaC40H34N10O3S2
Molecular Weight766.91 g/mol
Exact Mass766.23
IUPAC Name2-(2-acetylphenyl)-5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one;N-cyclopropyl-N-methanimidoyl-6-(6-oxo-4H-thieno[2,3-c]pyrrol-5-yl)pyridine-2-carboximidamide
SMILESCC(=O)c1ccccc1-c1cc2c(s1)C(=O)N(c1cccc(-c3nncn3C3CC3)n1)C2.[H]/N=C/N(/C(=N/[H])c1cccc(N2Cc3ccsc3C2=O)n1)C1CC1
InChIInChI=1S/C24H19N5O2S.C16H15N5OS/c1-14(30)17-5-2-3-6-18(17)20-11-15-12-28(24(31)22(15)32-20)21-8-4-7-19(26-21)23-27-25-13-29(23)16-9-10-16;17-9-21(11-4-5-11)15(18)12-2-1-3-13(19-12)20-8-10-6-7-23-14(10)16(20)22/h2-8,11,13,16H,9-10,12H2,1H3;1-3,6-7,9,11,17-18H,4-5,8H2/b;17-9+,18-15+
InChIKeyPVLQFYRDESREFD-ICSRQCGXSA-N
XLogP7.47
TPSA165.12 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.91
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-(2-acetylphenyl)-5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one;N-cyclopropyl-N-methanimidoyl-6-(6-oxo-4H-thieno[2,3-c]pyrrol-5-yl)pyridine-2-carboximidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetylphenyl)-5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one;N-cyclopropyl-N-methanimidoyl-6-(6-oxo-4H-thieno[2,3-c]pyrrol-5-yl)pyridine-2-carboximidamide?
The IUPAC name of 2-(2-acetylphenyl)-5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one;N-cyclopropyl-N-methanimidoyl-6-(6-oxo-4H-thieno[2,3-c]pyrrol-5-yl)pyridine-2-carboximidamide (CID 142619232) is 2-(2-acetylphenyl)-5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one;N-cyclopropyl-N-methanimidoyl-6-(6-oxo-4H-thieno[2,3-c]pyrrol-5-yl)pyridine-2-carboximidamide.
What is the SMILES notation for 2-(2-acetylphenyl)-5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one;N-cyclopropyl-N-methanimidoyl-6-(6-oxo-4H-thieno[2,3-c]pyrrol-5-yl)pyridine-2-carboximidamide?
The canonical SMILES for 2-(2-acetylphenyl)-5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one;N-cyclopropyl-N-methanimidoyl-6-(6-oxo-4H-thieno[2,3-c]pyrrol-5-yl)pyridine-2-carboximidamide is CC(=O)c1ccccc1-c1cc2c(s1)C(=O)N(c1cccc(-c3nncn3C3CC3)n1)C2.[H]/N=C/N(/C(=N/[H])c1cccc(N2Cc3ccsc3C2=O)n1)C1CC1.
What is the InChIKey of 2-(2-acetylphenyl)-5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one;N-cyclopropyl-N-methanimidoyl-6-(6-oxo-4H-thieno[2,3-c]pyrrol-5-yl)pyridine-2-carboximidamide?
The InChIKey is PVLQFYRDESREFD-ICSRQCGXSA-N. The full InChI is InChI=1S/C24H19N5O2S.C16H15N5OS/c1-14(30)17-5-2-3-6-18(17)20-11-15-12-28(24(31)22(15)32-20)21-8-4-7-19(26-21)23-27-25-13-29(23)16-9-10-16;17-9-21(11-4-5-11)15(18)12-2-1-3-13(19-12)20-8-10-6-7-23-14(10)16(20)22/h2-8,11,13,16H,9-10,12H2,1H3;1-3,6-7,9,11,17-18H,4-5,8H2/b;17-9+,18-15+.
What are the key properties of 2-(2-acetylphenyl)-5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one;N-cyclopropyl-N-methanimidoyl-6-(6-oxo-4H-thieno[2,3-c]pyrrol-5-yl)pyridine-2-carboximidamide?
2-(2-acetylphenyl)-5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one;N-cyclopropyl-N-methanimidoyl-6-(6-oxo-4H-thieno[2,3-c]pyrrol-5-yl)pyridine-2-carboximidamide has a molecular weight of 766.91 g/mol, XLogP of 7.47, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetylphenyl)-5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one;N-cyclopropyl-N-methanimidoyl-6-(6-oxo-4H-thieno[2,3-c]pyrrol-5-yl)pyridine-2-carboximidamide is sourced from PubChem (CID 142619232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).