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

C28H27N3O3S — CID 162734976

IUPACmethyl 2-[[4-[(4-pyridin-3-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
SMILESCOC(=O)C1CC2(CC(NC(=O)c3csc4ccn(Cc5ccc(-c6cccnc6)cc5)c34)C2)C1
InChIInChI=1S/C28H27N3O3S/c1-34-27(33)21-11-28(12-21)13-22(14-28)30-26(32)23-17-35-24-8-10-31(25(23)24)16-18-4-6-19(7-5-18)20-3-2-9-29-15-20/h2-10,15,17,21-22H,11-14,16H2,1H3,(H,30,32)
InChIKeyFOSJYMMECHEAPI-UHFFFAOYSA-N
MW485.61 g/mol
LogP5.27
Rot. Bonds6

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

methyl 2-[[4-[(4-pyridin-3-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate (PubChem CID 162734976) has the molecular formula C28H27N3O3S and a molecular weight of 485.61 g/mol. Its IUPAC name is methyl 2-[[4-[(4-pyridin-3-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[(4-pyridin-3-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
PubChem CID162734976
Molecular FormulaC28H27N3O3S
Molecular Weight485.61 g/mol
Exact Mass485.18
IUPAC Namemethyl 2-[[4-[(4-pyridin-3-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
SMILESCOC(=O)C1CC2(CC(NC(=O)c3csc4ccn(Cc5ccc(-c6cccnc6)cc5)c34)C2)C1
InChIInChI=1S/C28H27N3O3S/c1-34-27(33)21-11-28(12-21)13-22(14-28)30-26(32)23-17-35-24-8-10-31(25(23)24)16-18-4-6-19(7-5-18)20-3-2-9-29-15-20/h2-10,15,17,21-22H,11-14,16H2,1H3,(H,30,32)
InChIKeyFOSJYMMECHEAPI-UHFFFAOYSA-N
XLogP5.27
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.61
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(4-pyridin-3-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The IUPAC name of methyl 2-[[4-[(4-pyridin-3-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate (CID 162734976) is methyl 2-[[4-[(4-pyridin-3-ylphenyl)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-pyridin-3-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The canonical SMILES for methyl 2-[[4-[(4-pyridin-3-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate is COC(=O)C1CC2(CC(NC(=O)c3csc4ccn(Cc5ccc(-c6cccnc6)cc5)c34)C2)C1.
What is the InChIKey of methyl 2-[[4-[(4-pyridin-3-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The InChIKey is FOSJYMMECHEAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3S/c1-34-27(33)21-11-28(12-21)13-22(14-28)30-26(32)23-17-35-24-8-10-31(25(23)24)16-18-4-6-19(7-5-18)20-3-2-9-29-15-20/h2-10,15,17,21-22H,11-14,16H2,1H3,(H,30,32).
What are the key properties of methyl 2-[[4-[(4-pyridin-3-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
methyl 2-[[4-[(4-pyridin-3-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate has a molecular weight of 485.61 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(4-pyridin-3-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate is sourced from PubChem (CID 162734976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).