3-(4-fluoro-3-methylbenzoyl)-2-[[(3R)-1-methylpyrrolidin-3-yl]amino]-7-phenylthieno[2,3-b]pyridin-6-one

C26H24FN3O2S — CID 67531710

IUPAC3-(4-fluoro-3-methylbenzoyl)-2-[[(3R)-1-methylpyrrolidin-3-yl]amino]-7-phenylthieno[2,3-b]pyridin-6-one
SMILESCc1cc(C(=O)c2c(N[C@@H]3CCN(C)C3)sc3c2ccc(=O)n3-c2ccccc2)ccc1F
InChIInChI=1S/C26H24FN3O2S/c1-16-14-17(8-10-21(16)27)24(32)23-20-9-11-22(31)30(19-6-4-3-5-7-19)26(20)33-25(23)28-18-12-13-29(2)15-18/h3-11,14,18,28H,12-13,15H2,1-2H3/t18-/m1/s1
InChIKeyDCQBBIXMSJOTBM-GOSISDBHSA-N
MW461.56 g/mol
LogP4.85
Rot. Bonds5

About 3-(4-fluoro-3-methylbenzoyl)-2-[[(3R)-1-methylpyrrolidin-3-yl]amino]-7-phenylthieno[2,3-b]pyridin-6-one

3-(4-fluoro-3-methylbenzoyl)-2-[[(3R)-1-methylpyrrolidin-3-yl]amino]-7-phenylthieno[2,3-b]pyridin-6-one (PubChem CID 67531710) has the molecular formula C26H24FN3O2S and a molecular weight of 461.56 g/mol. Its IUPAC name is 3-(4-fluoro-3-methylbenzoyl)-2-[[(3R)-1-methylpyrrolidin-3-yl]amino]-7-phenylthieno[2,3-b]pyridin-6-one.

Molecular Properties

Compound Name3-(4-fluoro-3-methylbenzoyl)-2-[[(3R)-1-methylpyrrolidin-3-yl]amino]-7-phenylthieno[2,3-b]pyridin-6-one
PubChem CID67531710
Molecular FormulaC26H24FN3O2S
Molecular Weight461.56 g/mol
Exact Mass461.16
IUPAC Name3-(4-fluoro-3-methylbenzoyl)-2-[[(3R)-1-methylpyrrolidin-3-yl]amino]-7-phenylthieno[2,3-b]pyridin-6-one
SMILESCc1cc(C(=O)c2c(N[C@@H]3CCN(C)C3)sc3c2ccc(=O)n3-c2ccccc2)ccc1F
InChIInChI=1S/C26H24FN3O2S/c1-16-14-17(8-10-21(16)27)24(32)23-20-9-11-22(31)30(19-6-4-3-5-7-19)26(20)33-25(23)28-18-12-13-29(2)15-18/h3-11,14,18,28H,12-13,15H2,1-2H3/t18-/m1/s1
InChIKeyDCQBBIXMSJOTBM-GOSISDBHSA-N
XLogP4.85
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-methylbenzoyl)-2-[[(3R)-1-methylpyrrolidin-3-yl]amino]-7-phenylthieno[2,3-b]pyridin-6-one?
The IUPAC name of 3-(4-fluoro-3-methylbenzoyl)-2-[[(3R)-1-methylpyrrolidin-3-yl]amino]-7-phenylthieno[2,3-b]pyridin-6-one (CID 67531710) is 3-(4-fluoro-3-methylbenzoyl)-2-[[(3R)-1-methylpyrrolidin-3-yl]amino]-7-phenylthieno[2,3-b]pyridin-6-one.
What is the SMILES notation for 3-(4-fluoro-3-methylbenzoyl)-2-[[(3R)-1-methylpyrrolidin-3-yl]amino]-7-phenylthieno[2,3-b]pyridin-6-one?
The canonical SMILES for 3-(4-fluoro-3-methylbenzoyl)-2-[[(3R)-1-methylpyrrolidin-3-yl]amino]-7-phenylthieno[2,3-b]pyridin-6-one is Cc1cc(C(=O)c2c(N[C@@H]3CCN(C)C3)sc3c2ccc(=O)n3-c2ccccc2)ccc1F.
What is the InChIKey of 3-(4-fluoro-3-methylbenzoyl)-2-[[(3R)-1-methylpyrrolidin-3-yl]amino]-7-phenylthieno[2,3-b]pyridin-6-one?
The InChIKey is DCQBBIXMSJOTBM-GOSISDBHSA-N. The full InChI is InChI=1S/C26H24FN3O2S/c1-16-14-17(8-10-21(16)27)24(32)23-20-9-11-22(31)30(19-6-4-3-5-7-19)26(20)33-25(23)28-18-12-13-29(2)15-18/h3-11,14,18,28H,12-13,15H2,1-2H3/t18-/m1/s1.
What are the key properties of 3-(4-fluoro-3-methylbenzoyl)-2-[[(3R)-1-methylpyrrolidin-3-yl]amino]-7-phenylthieno[2,3-b]pyridin-6-one?
3-(4-fluoro-3-methylbenzoyl)-2-[[(3R)-1-methylpyrrolidin-3-yl]amino]-7-phenylthieno[2,3-b]pyridin-6-one has a molecular weight of 461.56 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methylbenzoyl)-2-[[(3R)-1-methylpyrrolidin-3-yl]amino]-7-phenylthieno[2,3-b]pyridin-6-one is sourced from PubChem (CID 67531710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).