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

C24H25ClN4O3S — CID 158101042

IUPACN-[[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
SMILESCC(=O)N(C)Cc1cc2nccc(-c3cc(Cl)cc4c3O[C@@H](C(=O)N3CCNCC3)C4)c2s1
InChIInChI=1S/C24H25ClN4O3S/c1-14(30)28(2)13-17-12-20-23(33-17)18(3-4-27-20)19-11-16(25)9-15-10-21(32-22(15)19)24(31)29-7-5-26-6-8-29/h3-4,9,11-12,21,26H,5-8,10,13H2,1-2H3/t21-/m1/s1
InChIKeyFPGHNGUXFMWHLN-OAQYLSRUSA-N
MW485.01 g/mol
LogP3.33
Rot. Bonds4

About 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

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 (PubChem CID 158101042) has the molecular formula C24H25ClN4O3S and a molecular weight of 485.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID158101042
Molecular FormulaC24H25ClN4O3S
Molecular Weight485.01 g/mol
Exact Mass484.13
IUPAC NameN-[[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
SMILESCC(=O)N(C)Cc1cc2nccc(-c3cc(Cl)cc4c3O[C@@H](C(=O)N3CCNCC3)C4)c2s1
InChIInChI=1S/C24H25ClN4O3S/c1-14(30)28(2)13-17-12-20-23(33-17)18(3-4-27-20)19-11-16(25)9-15-10-21(32-22(15)19)24(31)29-7-5-26-6-8-29/h3-4,9,11-12,21,26H,5-8,10,13H2,1-2H3/t21-/m1/s1
InChIKeyFPGHNGUXFMWHLN-OAQYLSRUSA-N
XLogP3.33
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.01
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N(C)Cc1cc2nccc(-c3cc(Cl)cc4c3O[C@@H](C(=O)N3CCNCC3)C4)c2s1.
What is the InChIKey of 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?
The InChIKey is FPGHNGUXFMWHLN-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H25ClN4O3S/c1-14(30)28(2)13-17-12-20-23(33-17)18(3-4-27-20)19-11-16(25)9-15-10-21(32-22(15)19)24(31)29-7-5-26-6-8-29/h3-4,9,11-12,21,26H,5-8,10,13H2,1-2H3/t21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 485.01 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158101042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).