1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[4-[3-[4-(1,1-dihydroxythiolan-3-yl)piperazin-1-yl]propanoyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one

C35H48N4O4S2 — CID 69021532

IUPAC1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[4-[3-[4-(1,1-dihydroxythiolan-3-yl)piperazin-1-yl]propanoyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one
SMILESCc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2C(=O)CCN2CCN(C3CCS(O)(O)C3)CC2)c1
InChIInChI=1S/C35H48N4O4S2/c1-22-17-23(2)19-24(18-22)32-31(29(40)9-11-37-12-14-38(15-13-37)27-10-16-45(42,43)21-27)28-20-30(44-33(28)36-32)35(3,4)34(41)39-25-5-6-26(39)8-7-25/h17-20,25-27,36,42-43H,5-16,21H2,1-4H3
InChIKeyGYFYGEJUJSJNLL-UHFFFAOYSA-N
MW652.93 g/mol
LogP6.66
Rot. Bonds8

About 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[4-[3-[4-(1,1-dihydroxythiolan-3-yl)piperazin-1-yl]propanoyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one

1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[4-[3-[4-(1,1-dihydroxythiolan-3-yl)piperazin-1-yl]propanoyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one (PubChem CID 69021532) has the molecular formula C35H48N4O4S2 and a molecular weight of 652.93 g/mol. Its IUPAC name is 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[4-[3-[4-(1,1-dihydroxythiolan-3-yl)piperazin-1-yl]propanoyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[4-[3-[4-(1,1-dihydroxythiolan-3-yl)piperazin-1-yl]propanoyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one
PubChem CID69021532
Molecular FormulaC35H48N4O4S2
Molecular Weight652.93 g/mol
Exact Mass652.31
IUPAC Name1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[4-[3-[4-(1,1-dihydroxythiolan-3-yl)piperazin-1-yl]propanoyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one
SMILESCc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2C(=O)CCN2CCN(C3CCS(O)(O)C3)CC2)c1
InChIInChI=1S/C35H48N4O4S2/c1-22-17-23(2)19-24(18-22)32-31(29(40)9-11-37-12-14-38(15-13-37)27-10-16-45(42,43)21-27)28-20-30(44-33(28)36-32)35(3,4)34(41)39-25-5-6-26(39)8-7-25/h17-20,25-27,36,42-43H,5-16,21H2,1-4H3
InChIKeyGYFYGEJUJSJNLL-UHFFFAOYSA-N
XLogP6.66
TPSA100.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.93
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[4-[3-[4-(1,1-dihydroxythiolan-3-yl)piperazin-1-yl]propanoyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one?
The IUPAC name of 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[4-[3-[4-(1,1-dihydroxythiolan-3-yl)piperazin-1-yl]propanoyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one (CID 69021532) is 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[4-[3-[4-(1,1-dihydroxythiolan-3-yl)piperazin-1-yl]propanoyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[4-[3-[4-(1,1-dihydroxythiolan-3-yl)piperazin-1-yl]propanoyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[4-[3-[4-(1,1-dihydroxythiolan-3-yl)piperazin-1-yl]propanoyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one is Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2C(=O)CCN2CCN(C3CCS(O)(O)C3)CC2)c1.
What is the InChIKey of 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[4-[3-[4-(1,1-dihydroxythiolan-3-yl)piperazin-1-yl]propanoyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one?
The InChIKey is GYFYGEJUJSJNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N4O4S2/c1-22-17-23(2)19-24(18-22)32-31(29(40)9-11-37-12-14-38(15-13-37)27-10-16-45(42,43)21-27)28-20-30(44-33(28)36-32)35(3,4)34(41)39-25-5-6-26(39)8-7-25/h17-20,25-27,36,42-43H,5-16,21H2,1-4H3.
What are the key properties of 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[4-[3-[4-(1,1-dihydroxythiolan-3-yl)piperazin-1-yl]propanoyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one?
1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[4-[3-[4-(1,1-dihydroxythiolan-3-yl)piperazin-1-yl]propanoyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one has a molecular weight of 652.93 g/mol, XLogP of 6.66, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[4-[3-[4-(1,1-dihydroxythiolan-3-yl)piperazin-1-yl]propanoyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 69021532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).