[(2R)-5-chloro-7-[2-[(1R)-1-hydroxypropyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone

C23H24ClN3O3S — CID 159894434

IUPAC[(2R)-5-chloro-7-[2-[(1R)-1-hydroxypropyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
SMILESCC[C@@H](O)c1cc2nccc(-c3cc(Cl)cc4c3O[C@@H](C(=O)N3CCNCC3)C4)c2s1
InChIInChI=1S/C23H24ClN3O3S/c1-2-18(28)20-12-17-22(31-20)15(3-4-26-17)16-11-14(24)9-13-10-19(30-21(13)16)23(29)27-7-5-25-6-8-27/h3-4,9,11-12,18-19,25,28H,2,5-8,10H2,1H3/t18-,19-/m1/s1
InChIKeyNVDXIVGTOSMILO-RTBURBONSA-N
MW457.98 g/mol
LogP3.80
Rot. Bonds4

About [(2R)-5-chloro-7-[2-[(1R)-1-hydroxypropyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone

[(2R)-5-chloro-7-[2-[(1R)-1-hydroxypropyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone (PubChem CID 159894434) has the molecular formula C23H24ClN3O3S and a molecular weight of 457.98 g/mol. Its IUPAC name is [(2R)-5-chloro-7-[2-[(1R)-1-hydroxypropyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[(2R)-5-chloro-7-[2-[(1R)-1-hydroxypropyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
PubChem CID159894434
Molecular FormulaC23H24ClN3O3S
Molecular Weight457.98 g/mol
Exact Mass457.12
IUPAC Name[(2R)-5-chloro-7-[2-[(1R)-1-hydroxypropyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
SMILESCC[C@@H](O)c1cc2nccc(-c3cc(Cl)cc4c3O[C@@H](C(=O)N3CCNCC3)C4)c2s1
InChIInChI=1S/C23H24ClN3O3S/c1-2-18(28)20-12-17-22(31-20)15(3-4-26-17)16-11-14(24)9-13-10-19(30-21(13)16)23(29)27-7-5-25-6-8-27/h3-4,9,11-12,18-19,25,28H,2,5-8,10H2,1H3/t18-,19-/m1/s1
InChIKeyNVDXIVGTOSMILO-RTBURBONSA-N
XLogP3.80
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.98
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2R)-5-chloro-7-[2-[(1R)-1-hydroxypropyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone with MolForge

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Related Compounds

[5-chloro-7-[2-(2-chloro-1-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 166789281
N-[1-[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]ethyl]acetamide
CID 161003602
1-[(1R)-1-[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]ethyl]pyrrolidine-2,5-dione
CID 166784949
N-[[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-N-methylacetamide
CID 158101042
1-[[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrole-2,5-dione
CID 146026043
N-[2-[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]ethyl]propane-2-sulfonamide
CID 159309356
1-[[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]piperidine-2,6-dione
CID 158520051
[(2R)-5-chloro-7-[6-(1-hydroxypropyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 160787424
3-[[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione
CID 158675260
[5-chloro-7-[2-[(1,1-dihydroxythiazinan-2-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 166784915
1-[7-[5-chloro-2-[4-(piperazin-1-ylmethyl)-1,3-oxazol-5-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]propan-1-ol
CID 166784951
[5-chloro-7-(1,6-naphthyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 161073272

Frequently Asked Questions

What is the IUPAC name of [(2R)-5-chloro-7-[2-[(1R)-1-hydroxypropyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone?
The IUPAC name of [(2R)-5-chloro-7-[2-[(1R)-1-hydroxypropyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone (CID 159894434) is [(2R)-5-chloro-7-[2-[(1R)-1-hydroxypropyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [(2R)-5-chloro-7-[2-[(1R)-1-hydroxypropyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [(2R)-5-chloro-7-[2-[(1R)-1-hydroxypropyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone is CC[C@@H](O)c1cc2nccc(-c3cc(Cl)cc4c3O[C@@H](C(=O)N3CCNCC3)C4)c2s1.
What is the InChIKey of [(2R)-5-chloro-7-[2-[(1R)-1-hydroxypropyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone?
The InChIKey is NVDXIVGTOSMILO-RTBURBONSA-N. The full InChI is InChI=1S/C23H24ClN3O3S/c1-2-18(28)20-12-17-22(31-20)15(3-4-26-17)16-11-14(24)9-13-10-19(30-21(13)16)23(29)27-7-5-25-6-8-27/h3-4,9,11-12,18-19,25,28H,2,5-8,10H2,1H3/t18-,19-/m1/s1.
What are the key properties of [(2R)-5-chloro-7-[2-[(1R)-1-hydroxypropyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone?
[(2R)-5-chloro-7-[2-[(1R)-1-hydroxypropyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone has a molecular weight of 457.98 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5-chloro-7-[2-[(1R)-1-hydroxypropyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 159894434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).