N-(6-acetylspiro[3.3]heptan-2-yl)-4-[(4-pyridin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carboxamide

C28H27N3O2S — CID 170385142

IUPACN-(6-acetylspiro[3.3]heptan-2-yl)-4-[(4-pyridin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carboxamide
SMILESCC(=O)C1CC2(CC(NC(=O)c3csc4ccn(Cc5ccc(-c6ccccn6)cc5)c34)C2)C1
InChIInChI=1S/C28H27N3O2S/c1-18(32)21-12-28(13-21)14-22(15-28)30-27(33)23-17-34-25-9-11-31(26(23)25)16-19-5-7-20(8-6-19)24-4-2-3-10-29-24/h2-11,17,21-22H,12-16H2,1H3,(H,30,33)
InChIKeyDKSVFHUADGTNEM-UHFFFAOYSA-N
MW469.61 g/mol
LogP5.69
Rot. Bonds6

About N-(6-acetylspiro[3.3]heptan-2-yl)-4-[(4-pyridin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carboxamide

N-(6-acetylspiro[3.3]heptan-2-yl)-4-[(4-pyridin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carboxamide (PubChem CID 170385142) has the molecular formula C28H27N3O2S and a molecular weight of 469.61 g/mol. Its IUPAC name is N-(6-acetylspiro[3.3]heptan-2-yl)-4-[(4-pyridin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(6-acetylspiro[3.3]heptan-2-yl)-4-[(4-pyridin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carboxamide
PubChem CID170385142
Molecular FormulaC28H27N3O2S
Molecular Weight469.61 g/mol
Exact Mass469.18
IUPAC NameN-(6-acetylspiro[3.3]heptan-2-yl)-4-[(4-pyridin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carboxamide
SMILESCC(=O)C1CC2(CC(NC(=O)c3csc4ccn(Cc5ccc(-c6ccccn6)cc5)c34)C2)C1
InChIInChI=1S/C28H27N3O2S/c1-18(32)21-12-28(13-21)14-22(15-28)30-27(33)23-17-34-25-9-11-31(26(23)25)16-19-5-7-20(8-6-19)24-4-2-3-10-29-24/h2-11,17,21-22H,12-16H2,1H3,(H,30,33)
InChIKeyDKSVFHUADGTNEM-UHFFFAOYSA-N
XLogP5.69
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.61
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[4-[(4-phenylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
CID 162734965
2-[[4-[[4-(3-fluorophenyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 163282186
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
4-[[4-[(4-pyrimidin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 170130288
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
ethane;2-[[4-fluoro-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 171566811
N-(6-methylspiro[3.3]heptan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-7-carboxamide
CID 159885813
6-[[4-fluoro-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]-2-methylspiro[3.3]heptane-2-carboxylic acid
CID 139578538
N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dichloro-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide
CID 170385052
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
2-[[1-[(4-tert-butylphenyl)methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578577
2-[[1-[(4-tert-butylphenyl)methyl]-4-chloroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578575

Frequently Asked Questions

What is the IUPAC name of N-(6-acetylspiro[3.3]heptan-2-yl)-4-[(4-pyridin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carboxamide?
The IUPAC name of N-(6-acetylspiro[3.3]heptan-2-yl)-4-[(4-pyridin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carboxamide (CID 170385142) is N-(6-acetylspiro[3.3]heptan-2-yl)-4-[(4-pyridin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carboxamide.
What is the SMILES notation for N-(6-acetylspiro[3.3]heptan-2-yl)-4-[(4-pyridin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carboxamide?
The canonical SMILES for N-(6-acetylspiro[3.3]heptan-2-yl)-4-[(4-pyridin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carboxamide is CC(=O)C1CC2(CC(NC(=O)c3csc4ccn(Cc5ccc(-c6ccccn6)cc5)c34)C2)C1.
What is the InChIKey of N-(6-acetylspiro[3.3]heptan-2-yl)-4-[(4-pyridin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carboxamide?
The InChIKey is DKSVFHUADGTNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O2S/c1-18(32)21-12-28(13-21)14-22(15-28)30-27(33)23-17-34-25-9-11-31(26(23)25)16-19-5-7-20(8-6-19)24-4-2-3-10-29-24/h2-11,17,21-22H,12-16H2,1H3,(H,30,33).
What are the key properties of N-(6-acetylspiro[3.3]heptan-2-yl)-4-[(4-pyridin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carboxamide?
N-(6-acetylspiro[3.3]heptan-2-yl)-4-[(4-pyridin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carboxamide has a molecular weight of 469.61 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetylspiro[3.3]heptan-2-yl)-4-[(4-pyridin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carboxamide is sourced from PubChem (CID 170385142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).