1-[6-(1-cyclopropylpyrrole-2-carbonyl)-7-(2-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-hydroxyethanone

C23H21FN2O3S — CID 58157668

IUPAC1-[6-(1-cyclopropylpyrrole-2-carbonyl)-7-(2-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-hydroxyethanone
SMILESO=C(CO)c1cc2c(s1)C(c1ccccc1F)N(C(=O)c1cccn1C1CC1)CC2
InChIInChI=1S/C23H21FN2O3S/c24-17-5-2-1-4-16(17)21-22-14(12-20(30-22)19(28)13-27)9-11-26(21)23(29)18-6-3-10-25(18)15-7-8-15/h1-6,10,12,15,21,27H,7-9,11,13H2
InChIKeyBAMRTRUDTVIVDC-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.99
Rot. Bonds5

About 1-[6-(1-cyclopropylpyrrole-2-carbonyl)-7-(2-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-hydroxyethanone

1-[6-(1-cyclopropylpyrrole-2-carbonyl)-7-(2-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-hydroxyethanone (PubChem CID 58157668) has the molecular formula C23H21FN2O3S and a molecular weight of 424.50 g/mol. Its IUPAC name is 1-[6-(1-cyclopropylpyrrole-2-carbonyl)-7-(2-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[6-(1-cyclopropylpyrrole-2-carbonyl)-7-(2-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-hydroxyethanone
PubChem CID58157668
Molecular FormulaC23H21FN2O3S
Molecular Weight424.50 g/mol
Exact Mass424.13
IUPAC Name1-[6-(1-cyclopropylpyrrole-2-carbonyl)-7-(2-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-hydroxyethanone
SMILESO=C(CO)c1cc2c(s1)C(c1ccccc1F)N(C(=O)c1cccn1C1CC1)CC2
InChIInChI=1S/C23H21FN2O3S/c24-17-5-2-1-4-16(17)21-22-14(12-20(30-22)19(28)13-27)9-11-26(21)23(29)18-6-3-10-25(18)15-7-8-15/h1-6,10,12,15,21,27H,7-9,11,13H2
InChIKeyBAMRTRUDTVIVDC-UHFFFAOYSA-N
XLogP3.99
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(1-cyclopropylpyrrole-2-carbonyl)-7-(2-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-hydroxyethanone?
The IUPAC name of 1-[6-(1-cyclopropylpyrrole-2-carbonyl)-7-(2-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-hydroxyethanone (CID 58157668) is 1-[6-(1-cyclopropylpyrrole-2-carbonyl)-7-(2-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[6-(1-cyclopropylpyrrole-2-carbonyl)-7-(2-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[6-(1-cyclopropylpyrrole-2-carbonyl)-7-(2-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-hydroxyethanone is O=C(CO)c1cc2c(s1)C(c1ccccc1F)N(C(=O)c1cccn1C1CC1)CC2.
What is the InChIKey of 1-[6-(1-cyclopropylpyrrole-2-carbonyl)-7-(2-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-hydroxyethanone?
The InChIKey is BAMRTRUDTVIVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O3S/c24-17-5-2-1-4-16(17)21-22-14(12-20(30-22)19(28)13-27)9-11-26(21)23(29)18-6-3-10-25(18)15-7-8-15/h1-6,10,12,15,21,27H,7-9,11,13H2.
What are the key properties of 1-[6-(1-cyclopropylpyrrole-2-carbonyl)-7-(2-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-hydroxyethanone?
1-[6-(1-cyclopropylpyrrole-2-carbonyl)-7-(2-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-hydroxyethanone has a molecular weight of 424.50 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1-cyclopropylpyrrole-2-carbonyl)-7-(2-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-hydroxyethanone is sourced from PubChem (CID 58157668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).