methyl 2-[[4-[(4-phenylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate

C29H28N2O3S — CID 162734965

IUPACmethyl 2-[[4-[(4-phenylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
SMILESCOC(=O)C1CC2(CC(NC(=O)c3csc4ccn(Cc5ccc(-c6ccccc6)cc5)c34)C2)C1
InChIInChI=1S/C29H28N2O3S/c1-34-28(33)22-13-29(14-22)15-23(16-29)30-27(32)24-18-35-25-11-12-31(26(24)25)17-19-7-9-21(10-8-19)20-5-3-2-4-6-20/h2-12,18,22-23H,13-17H2,1H3,(H,30,32)
InChIKeyGTTKNRUBBMZQNG-UHFFFAOYSA-N
MW484.62 g/mol
LogP5.88
Rot. Bonds6

About methyl 2-[[4-[(4-phenylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate

methyl 2-[[4-[(4-phenylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate (PubChem CID 162734965) has the molecular formula C29H28N2O3S and a molecular weight of 484.62 g/mol. Its IUPAC name is methyl 2-[[4-[(4-phenylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[(4-phenylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
PubChem CID162734965
Molecular FormulaC29H28N2O3S
Molecular Weight484.62 g/mol
Exact Mass484.18
IUPAC Namemethyl 2-[[4-[(4-phenylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
SMILESCOC(=O)C1CC2(CC(NC(=O)c3csc4ccn(Cc5ccc(-c6ccccc6)cc5)c34)C2)C1
InChIInChI=1S/C29H28N2O3S/c1-34-28(33)22-13-29(14-22)15-23(16-29)30-27(32)24-18-35-25-11-12-31(26(24)25)17-19-7-9-21(10-8-19)20-5-3-2-4-6-20/h2-12,18,22-23H,13-17H2,1H3,(H,30,32)
InChIKeyGTTKNRUBBMZQNG-UHFFFAOYSA-N
XLogP5.88
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.62
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[4-[(4-phenylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate with MolForge

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Related Compounds

2-[[4-[[4-(3-fluorophenyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 163282186
N-(6-acetylspiro[3.3]heptan-2-yl)-4-[(4-pyridin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carboxamide
CID 170385142
2-[[4-[(2-pyrazol-1-ylpyrimidin-5-yl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 176755375
ethane;2-[[4-fluoro-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 171566811
4-[[4-[(4-pyrimidin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 170130288
methyl 2-[[2,5-dichloro-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
CID 170385284
N-(6-acetylspiro[3.3]heptan-2-yl)-4-[[5-(3-fluoro-5-methoxyphenyl)-2-pyridinyl]methyl]thieno[3,2-b]pyrrole-3-carboxamide
CID 170385153
methyl 2-[[2,5-dibromo-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
CID 162734886
6-[[4-fluoro-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]-2-methylspiro[3.3]heptane-2-carboxylic acid
CID 139578538
2-[[4-fluoro-1-[[4-(3-fluoro-4-methoxyphenyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578679
2-[[4-fluoro-1-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578536
2-[[1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-4-methoxypyrrolo[3,2-c]pyridine-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578527

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(4-phenylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The IUPAC name of methyl 2-[[4-[(4-phenylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate (CID 162734965) is methyl 2-[[4-[(4-phenylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate.
What is the SMILES notation for methyl 2-[[4-[(4-phenylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The canonical SMILES for methyl 2-[[4-[(4-phenylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate is COC(=O)C1CC2(CC(NC(=O)c3csc4ccn(Cc5ccc(-c6ccccc6)cc5)c34)C2)C1.
What is the InChIKey of methyl 2-[[4-[(4-phenylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The InChIKey is GTTKNRUBBMZQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3S/c1-34-28(33)22-13-29(14-22)15-23(16-29)30-27(32)24-18-35-25-11-12-31(26(24)25)17-19-7-9-21(10-8-19)20-5-3-2-4-6-20/h2-12,18,22-23H,13-17H2,1H3,(H,30,32).
What are the key properties of methyl 2-[[4-[(4-phenylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
methyl 2-[[4-[(4-phenylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate has a molecular weight of 484.62 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(4-phenylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate is sourced from PubChem (CID 162734965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).