2-[4-[(4-chlorophenyl)methyl]-2,5-dimethylthieno[3,2-b]pyrrol-6-yl]-2-hydroxy-N-(2-methoxy-4-pyridinyl)acetamide

C23H22ClN3O3S — CID 123512366

IUPAC2-[4-[(4-chlorophenyl)methyl]-2,5-dimethylthieno[3,2-b]pyrrol-6-yl]-2-hydroxy-N-(2-methoxy-4-pyridinyl)acetamide
SMILESCOc1cc(NC(=O)C(O)c2c(C)n(Cc3ccc(Cl)cc3)c3cc(C)sc23)ccn1
InChIInChI=1S/C23H22ClN3O3S/c1-13-10-18-22(31-13)20(14(2)27(18)12-15-4-6-16(24)7-5-15)21(28)23(29)26-17-8-9-25-19(11-17)30-3/h4-11,21,28H,12H2,1-3H3,(H,25,26,29)
InChIKeyOEHOXLRZWSHWFT-UHFFFAOYSA-N
MW455.97 g/mol
LogP5.10
Rot. Bonds6

About 2-[4-[(4-chlorophenyl)methyl]-2,5-dimethylthieno[3,2-b]pyrrol-6-yl]-2-hydroxy-N-(2-methoxy-4-pyridinyl)acetamide

2-[4-[(4-chlorophenyl)methyl]-2,5-dimethylthieno[3,2-b]pyrrol-6-yl]-2-hydroxy-N-(2-methoxy-4-pyridinyl)acetamide (PubChem CID 123512366) has the molecular formula C23H22ClN3O3S and a molecular weight of 455.97 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methyl]-2,5-dimethylthieno[3,2-b]pyrrol-6-yl]-2-hydroxy-N-(2-methoxy-4-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methyl]-2,5-dimethylthieno[3,2-b]pyrrol-6-yl]-2-hydroxy-N-(2-methoxy-4-pyridinyl)acetamide
PubChem CID123512366
Molecular FormulaC23H22ClN3O3S
Molecular Weight455.97 g/mol
Exact Mass455.11
IUPAC Name2-[4-[(4-chlorophenyl)methyl]-2,5-dimethylthieno[3,2-b]pyrrol-6-yl]-2-hydroxy-N-(2-methoxy-4-pyridinyl)acetamide
SMILESCOc1cc(NC(=O)C(O)c2c(C)n(Cc3ccc(Cl)cc3)c3cc(C)sc23)ccn1
InChIInChI=1S/C23H22ClN3O3S/c1-13-10-18-22(31-13)20(14(2)27(18)12-15-4-6-16(24)7-5-15)21(28)23(29)26-17-8-9-25-19(11-17)30-3/h4-11,21,28H,12H2,1-3H3,(H,25,26,29)
InChIKeyOEHOXLRZWSHWFT-UHFFFAOYSA-N
XLogP5.10
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.97
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methyl]-2,5-dimethylthieno[3,2-b]pyrrol-6-yl]-2-hydroxy-N-(2-methoxy-4-pyridinyl)acetamide?
The IUPAC name of 2-[4-[(4-chlorophenyl)methyl]-2,5-dimethylthieno[3,2-b]pyrrol-6-yl]-2-hydroxy-N-(2-methoxy-4-pyridinyl)acetamide (CID 123512366) is 2-[4-[(4-chlorophenyl)methyl]-2,5-dimethylthieno[3,2-b]pyrrol-6-yl]-2-hydroxy-N-(2-methoxy-4-pyridinyl)acetamide.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)methyl]-2,5-dimethylthieno[3,2-b]pyrrol-6-yl]-2-hydroxy-N-(2-methoxy-4-pyridinyl)acetamide?
The canonical SMILES for 2-[4-[(4-chlorophenyl)methyl]-2,5-dimethylthieno[3,2-b]pyrrol-6-yl]-2-hydroxy-N-(2-methoxy-4-pyridinyl)acetamide is COc1cc(NC(=O)C(O)c2c(C)n(Cc3ccc(Cl)cc3)c3cc(C)sc23)ccn1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methyl]-2,5-dimethylthieno[3,2-b]pyrrol-6-yl]-2-hydroxy-N-(2-methoxy-4-pyridinyl)acetamide?
The InChIKey is OEHOXLRZWSHWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3S/c1-13-10-18-22(31-13)20(14(2)27(18)12-15-4-6-16(24)7-5-15)21(28)23(29)26-17-8-9-25-19(11-17)30-3/h4-11,21,28H,12H2,1-3H3,(H,25,26,29).
What are the key properties of 2-[4-[(4-chlorophenyl)methyl]-2,5-dimethylthieno[3,2-b]pyrrol-6-yl]-2-hydroxy-N-(2-methoxy-4-pyridinyl)acetamide?
2-[4-[(4-chlorophenyl)methyl]-2,5-dimethylthieno[3,2-b]pyrrol-6-yl]-2-hydroxy-N-(2-methoxy-4-pyridinyl)acetamide has a molecular weight of 455.97 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)methyl]-2,5-dimethylthieno[3,2-b]pyrrol-6-yl]-2-hydroxy-N-(2-methoxy-4-pyridinyl)acetamide is sourced from PubChem (CID 123512366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).