1-cyclopropyl-3-[3-fluoro-4-[2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one

C24H23FN2O4S — CID 58474558

IUPAC1-cyclopropyl-3-[3-fluoro-4-[2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
SMILESO=C(Cc1ccc(Oc2ccnc3cc(C(=O)N4CC[C@H](O)C4)sc23)c(F)c1)CC1CC1
InChIInChI=1S/C24H23FN2O4S/c25-18-11-15(10-17(29)9-14-1-2-14)3-4-20(18)31-21-5-7-26-19-12-22(32-23(19)21)24(30)27-8-6-16(28)13-27/h3-5,7,11-12,14,16,28H,1-2,6,8-10,13H2/t16-/m0/s1
InChIKeyQEKXYALBMSHICR-INIZCTEOSA-N
MW454.52 g/mol
LogP4.35
Rot. Bonds7

About 1-cyclopropyl-3-[3-fluoro-4-[2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one

1-cyclopropyl-3-[3-fluoro-4-[2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (PubChem CID 58474558) has the molecular formula C24H23FN2O4S and a molecular weight of 454.52 g/mol. Its IUPAC name is 1-cyclopropyl-3-[3-fluoro-4-[2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one.

Molecular Properties

Compound Name1-cyclopropyl-3-[3-fluoro-4-[2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
PubChem CID58474558
Molecular FormulaC24H23FN2O4S
Molecular Weight454.52 g/mol
Exact Mass454.14
IUPAC Name1-cyclopropyl-3-[3-fluoro-4-[2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
SMILESO=C(Cc1ccc(Oc2ccnc3cc(C(=O)N4CC[C@H](O)C4)sc23)c(F)c1)CC1CC1
InChIInChI=1S/C24H23FN2O4S/c25-18-11-15(10-17(29)9-14-1-2-14)3-4-20(18)31-21-5-7-26-19-12-22(32-23(19)21)24(30)27-8-6-16(28)13-27/h3-5,7,11-12,14,16,28H,1-2,6,8-10,13H2/t16-/m0/s1
InChIKeyQEKXYALBMSHICR-INIZCTEOSA-N
XLogP4.35
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?
The IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (CID 58474558) is 1-cyclopropyl-3-[3-fluoro-4-[2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one.
What is the SMILES notation for 1-cyclopropyl-3-[3-fluoro-4-[2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?
The canonical SMILES for 1-cyclopropyl-3-[3-fluoro-4-[2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is O=C(Cc1ccc(Oc2ccnc3cc(C(=O)N4CC[C@H](O)C4)sc23)c(F)c1)CC1CC1.
What is the InChIKey of 1-cyclopropyl-3-[3-fluoro-4-[2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?
The InChIKey is QEKXYALBMSHICR-INIZCTEOSA-N. The full InChI is InChI=1S/C24H23FN2O4S/c25-18-11-15(10-17(29)9-14-1-2-14)3-4-20(18)31-21-5-7-26-19-12-22(32-23(19)21)24(30)27-8-6-16(28)13-27/h3-5,7,11-12,14,16,28H,1-2,6,8-10,13H2/t16-/m0/s1.
What are the key properties of 1-cyclopropyl-3-[3-fluoro-4-[2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?
1-cyclopropyl-3-[3-fluoro-4-[2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one has a molecular weight of 454.52 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[3-fluoro-4-[2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is sourced from PubChem (CID 58474558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).