6-acetyl-3-amino-2-[2-[2-[3-[4-[2-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]anilino]propanoylamino]ethoxy]acetyl]-N-propylthieno[2,3-b]pyrrole-4-carboxamide

C40H44N10O7S2 — CID 177260658

IUPAC6-acetyl-3-amino-2-[2-[2-[3-[4-[2-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]anilino]propanoylamino]ethoxy]acetyl]-N-propylthieno[2,3-b]pyrrole-4-carboxamide
SMILESCCCNC(=O)c1cn(C(C)=O)c2sc(C(=O)COCCNC(=O)CCNc3ccc(-c4csc(-n5[nH]c(C)c(/N=N/c6ccccc6OCC)c5=O)n4)cc3)c(N)c12
InChIInChI=1S/C40H44N10O7S2/c1-5-16-44-37(54)27-20-49(24(4)51)39-33(27)34(41)36(59-39)30(52)21-56-19-18-43-32(53)15-17-42-26-13-11-25(12-14-26)29-22-58-40(45-29)50-38(55)35(23(3)48-50)47-46-28-9-7-8-10-31(28)57-6-2/h7-14,20,22,42,48H,5-6,15-19,21,41H2,1-4H3,(H,43,53)(H,44,54)/b47-46+
InChIKeyONSYOEZRFYGVHK-CPHIHMHPSA-N
MW840.99 g/mol
LogP6.63
Rot. Bonds19

About 6-acetyl-3-amino-2-[2-[2-[3-[4-[2-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]anilino]propanoylamino]ethoxy]acetyl]-N-propylthieno[2,3-b]pyrrole-4-carboxamide

6-acetyl-3-amino-2-[2-[2-[3-[4-[2-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]anilino]propanoylamino]ethoxy]acetyl]-N-propylthieno[2,3-b]pyrrole-4-carboxamide (PubChem CID 177260658) has the molecular formula C40H44N10O7S2 and a molecular weight of 840.99 g/mol. Its IUPAC name is 6-acetyl-3-amino-2-[2-[2-[3-[4-[2-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]anilino]propanoylamino]ethoxy]acetyl]-N-propylthieno[2,3-b]pyrrole-4-carboxamide.

Molecular Properties

Compound Name6-acetyl-3-amino-2-[2-[2-[3-[4-[2-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]anilino]propanoylamino]ethoxy]acetyl]-N-propylthieno[2,3-b]pyrrole-4-carboxamide
PubChem CID177260658
Molecular FormulaC40H44N10O7S2
Molecular Weight840.99 g/mol
Exact Mass840.28
IUPAC Name6-acetyl-3-amino-2-[2-[2-[3-[4-[2-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]anilino]propanoylamino]ethoxy]acetyl]-N-propylthieno[2,3-b]pyrrole-4-carboxamide
SMILESCCCNC(=O)c1cn(C(C)=O)c2sc(C(=O)COCCNC(=O)CCNc3ccc(-c4csc(-n5[nH]c(C)c(/N=N/c6ccccc6OCC)c5=O)n4)cc3)c(N)c12
InChIInChI=1S/C40H44N10O7S2/c1-5-16-44-37(54)27-20-49(24(4)51)39-33(27)34(41)36(59-39)30(52)21-56-19-18-43-32(53)15-17-42-26-13-11-25(12-14-26)29-22-58-40(45-29)50-38(55)35(23(3)48-50)47-46-28-9-7-8-10-31(28)57-6-2/h7-14,20,22,42,48H,5-6,15-19,21,41H2,1-4H3,(H,43,53)(H,44,54)/b47-46+
InChIKeyONSYOEZRFYGVHK-CPHIHMHPSA-N
XLogP6.63
TPSA229.18 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.99
LogP ≤ 56.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 6-acetyl-3-amino-2-[2-[2-[3-[4-[2-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]anilino]propanoylamino]ethoxy]acetyl]-N-propylthieno[2,3-b]pyrrole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-3-amino-2-[2-[2-[3-[4-[2-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]anilino]propanoylamino]ethoxy]acetyl]-N-propylthieno[2,3-b]pyrrole-4-carboxamide?
The IUPAC name of 6-acetyl-3-amino-2-[2-[2-[3-[4-[2-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]anilino]propanoylamino]ethoxy]acetyl]-N-propylthieno[2,3-b]pyrrole-4-carboxamide (CID 177260658) is 6-acetyl-3-amino-2-[2-[2-[3-[4-[2-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]anilino]propanoylamino]ethoxy]acetyl]-N-propylthieno[2,3-b]pyrrole-4-carboxamide.
What is the SMILES notation for 6-acetyl-3-amino-2-[2-[2-[3-[4-[2-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]anilino]propanoylamino]ethoxy]acetyl]-N-propylthieno[2,3-b]pyrrole-4-carboxamide?
The canonical SMILES for 6-acetyl-3-amino-2-[2-[2-[3-[4-[2-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]anilino]propanoylamino]ethoxy]acetyl]-N-propylthieno[2,3-b]pyrrole-4-carboxamide is CCCNC(=O)c1cn(C(C)=O)c2sc(C(=O)COCCNC(=O)CCNc3ccc(-c4csc(-n5[nH]c(C)c(/N=N/c6ccccc6OCC)c5=O)n4)cc3)c(N)c12.
What is the InChIKey of 6-acetyl-3-amino-2-[2-[2-[3-[4-[2-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]anilino]propanoylamino]ethoxy]acetyl]-N-propylthieno[2,3-b]pyrrole-4-carboxamide?
The InChIKey is ONSYOEZRFYGVHK-CPHIHMHPSA-N. The full InChI is InChI=1S/C40H44N10O7S2/c1-5-16-44-37(54)27-20-49(24(4)51)39-33(27)34(41)36(59-39)30(52)21-56-19-18-43-32(53)15-17-42-26-13-11-25(12-14-26)29-22-58-40(45-29)50-38(55)35(23(3)48-50)47-46-28-9-7-8-10-31(28)57-6-2/h7-14,20,22,42,48H,5-6,15-19,21,41H2,1-4H3,(H,43,53)(H,44,54)/b47-46+.
What are the key properties of 6-acetyl-3-amino-2-[2-[2-[3-[4-[2-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]anilino]propanoylamino]ethoxy]acetyl]-N-propylthieno[2,3-b]pyrrole-4-carboxamide?
6-acetyl-3-amino-2-[2-[2-[3-[4-[2-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]anilino]propanoylamino]ethoxy]acetyl]-N-propylthieno[2,3-b]pyrrole-4-carboxamide has a molecular weight of 840.99 g/mol, XLogP of 6.63, 19 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-3-amino-2-[2-[2-[3-[4-[2-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]anilino]propanoylamino]ethoxy]acetyl]-N-propylthieno[2,3-b]pyrrole-4-carboxamide is sourced from PubChem (CID 177260658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).