methyl 2-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]-6-(2-phenylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C24H33N3O4S2 — CID 45489347

IUPACmethyl 2-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]-6-(2-phenylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)N2CCCN(C)CC2)sc2c1CCN(CC(C)c1ccccc1)C2
InChIInChI=1S/C24H33N3O4S2/c1-18(19-8-5-4-6-9-19)16-26-13-10-20-21(17-26)32-24(22(20)23(28)31-3)33(29,30)27-12-7-11-25(2)14-15-27/h4-6,8-9,18H,7,10-17H2,1-3H3
InChIKeyAWYNYLVBVRFPED-UHFFFAOYSA-N
MW491.68 g/mol
LogP3.02
Rot. Bonds6

About methyl 2-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]-6-(2-phenylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 2-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]-6-(2-phenylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 45489347) has the molecular formula C24H33N3O4S2 and a molecular weight of 491.68 g/mol. Its IUPAC name is methyl 2-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]-6-(2-phenylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]-6-(2-phenylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID45489347
Molecular FormulaC24H33N3O4S2
Molecular Weight491.68 g/mol
Exact Mass491.19
IUPAC Namemethyl 2-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]-6-(2-phenylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)N2CCCN(C)CC2)sc2c1CCN(CC(C)c1ccccc1)C2
InChIInChI=1S/C24H33N3O4S2/c1-18(19-8-5-4-6-9-19)16-26-13-10-20-21(17-26)32-24(22(20)23(28)31-3)33(29,30)27-12-7-11-25(2)14-15-27/h4-6,8-9,18H,7,10-17H2,1-3H3
InChIKeyAWYNYLVBVRFPED-UHFFFAOYSA-N
XLogP3.02
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]-6-(2-phenylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]-6-(2-phenylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 45489347) is methyl 2-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]-6-(2-phenylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]-6-(2-phenylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]-6-(2-phenylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(S(=O)(=O)N2CCCN(C)CC2)sc2c1CCN(CC(C)c1ccccc1)C2.
What is the InChIKey of methyl 2-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]-6-(2-phenylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is AWYNYLVBVRFPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4S2/c1-18(19-8-5-4-6-9-19)16-26-13-10-20-21(17-26)32-24(22(20)23(28)31-3)33(29,30)27-12-7-11-25(2)14-15-27/h4-6,8-9,18H,7,10-17H2,1-3H3.
What are the key properties of methyl 2-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]-6-(2-phenylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 2-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]-6-(2-phenylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 491.68 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]-6-(2-phenylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 45489347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).