propan-2-yl 3-acetyloxy-5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-chlorothiophene-2-carboxylate

C28H31ClN2O6S2 — CID 91036296

IUPACpropan-2-yl 3-acetyloxy-5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-chlorothiophene-2-carboxylate
SMILESCC(=O)Oc1c(C(=O)OC(C)C)sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)c1Cl
InChIInChI=1S/C28H31ClN2O6S2/c1-18(2)36-28(33)27-25(37-19(3)32)24(29)26(38-27)21-10-7-11-23(16-21)30-22-12-14-31(15-13-22)39(34,35)17-20-8-5-4-6-9-20/h4-11,16,18,22,30H,12-15,17H2,1-3H3
InChIKeyVGRWZQGGILSRMO-UHFFFAOYSA-N
MW591.15 g/mol
LogP5.97
Rot. Bonds9

About propan-2-yl 3-acetyloxy-5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-chlorothiophene-2-carboxylate

propan-2-yl 3-acetyloxy-5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-chlorothiophene-2-carboxylate (PubChem CID 91036296) has the molecular formula C28H31ClN2O6S2 and a molecular weight of 591.15 g/mol. Its IUPAC name is propan-2-yl 3-acetyloxy-5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-chlorothiophene-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-acetyloxy-5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-chlorothiophene-2-carboxylate
PubChem CID91036296
Molecular FormulaC28H31ClN2O6S2
Molecular Weight591.15 g/mol
Exact Mass590.13
IUPAC Namepropan-2-yl 3-acetyloxy-5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-chlorothiophene-2-carboxylate
SMILESCC(=O)Oc1c(C(=O)OC(C)C)sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)c1Cl
InChIInChI=1S/C28H31ClN2O6S2/c1-18(2)36-28(33)27-25(37-19(3)32)24(29)26(38-27)21-10-7-11-23(16-21)30-22-12-14-31(15-13-22)39(34,35)17-20-8-5-4-6-9-20/h4-11,16,18,22,30H,12-15,17H2,1-3H3
InChIKeyVGRWZQGGILSRMO-UHFFFAOYSA-N
XLogP5.97
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.15
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-acetyloxy-5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-chlorothiophene-2-carboxylate?
The IUPAC name of propan-2-yl 3-acetyloxy-5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-chlorothiophene-2-carboxylate (CID 91036296) is propan-2-yl 3-acetyloxy-5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-chlorothiophene-2-carboxylate.
What is the SMILES notation for propan-2-yl 3-acetyloxy-5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-chlorothiophene-2-carboxylate?
The canonical SMILES for propan-2-yl 3-acetyloxy-5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-chlorothiophene-2-carboxylate is CC(=O)Oc1c(C(=O)OC(C)C)sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)c1Cl.
What is the InChIKey of propan-2-yl 3-acetyloxy-5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-chlorothiophene-2-carboxylate?
The InChIKey is VGRWZQGGILSRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O6S2/c1-18(2)36-28(33)27-25(37-19(3)32)24(29)26(38-27)21-10-7-11-23(16-21)30-22-12-14-31(15-13-22)39(34,35)17-20-8-5-4-6-9-20/h4-11,16,18,22,30H,12-15,17H2,1-3H3.
What are the key properties of propan-2-yl 3-acetyloxy-5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-chlorothiophene-2-carboxylate?
propan-2-yl 3-acetyloxy-5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-chlorothiophene-2-carboxylate has a molecular weight of 591.15 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-acetyloxy-5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-chlorothiophene-2-carboxylate is sourced from PubChem (CID 91036296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).