methyl 2-[(6-chloro-1-benzothiophen-2-yl)sulfonyl-[(3S)-2-oxo-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]amino]acetate

C23H30ClN3O5S2 — CID 11168514

IUPACmethyl 2-[(6-chloro-1-benzothiophen-2-yl)sulfonyl-[(3S)-2-oxo-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]amino]acetate
SMILESCOC(=O)CN([C@H]1CCN(C2CCN(C(C)C)CC2)C1=O)S(=O)(=O)c1cc2ccc(Cl)cc2s1
InChIInChI=1S/C23H30ClN3O5S2/c1-15(2)25-9-6-18(7-10-25)26-11-8-19(23(26)29)27(14-21(28)32-3)34(30,31)22-12-16-4-5-17(24)13-20(16)33-22/h4-5,12-13,15,18-19H,6-11,14H2,1-3H3/t19-/m0/s1
InChIKeyKBHIEKHAQUTEOK-IBGZPJMESA-N
MW528.10 g/mol
LogP3.19
Rot. Bonds7

About methyl 2-[(6-chloro-1-benzothiophen-2-yl)sulfonyl-[(3S)-2-oxo-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]amino]acetate

methyl 2-[(6-chloro-1-benzothiophen-2-yl)sulfonyl-[(3S)-2-oxo-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]amino]acetate (PubChem CID 11168514) has the molecular formula C23H30ClN3O5S2 and a molecular weight of 528.10 g/mol. Its IUPAC name is methyl 2-[(6-chloro-1-benzothiophen-2-yl)sulfonyl-[(3S)-2-oxo-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(6-chloro-1-benzothiophen-2-yl)sulfonyl-[(3S)-2-oxo-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]amino]acetate
PubChem CID11168514
Molecular FormulaC23H30ClN3O5S2
Molecular Weight528.10 g/mol
Exact Mass527.13
IUPAC Namemethyl 2-[(6-chloro-1-benzothiophen-2-yl)sulfonyl-[(3S)-2-oxo-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]amino]acetate
SMILESCOC(=O)CN([C@H]1CCN(C2CCN(C(C)C)CC2)C1=O)S(=O)(=O)c1cc2ccc(Cl)cc2s1
InChIInChI=1S/C23H30ClN3O5S2/c1-15(2)25-9-6-18(7-10-25)26-11-8-19(23(26)29)27(14-21(28)32-3)34(30,31)22-12-16-4-5-17(24)13-20(16)33-22/h4-5,12-13,15,18-19H,6-11,14H2,1-3H3/t19-/m0/s1
InChIKeyKBHIEKHAQUTEOK-IBGZPJMESA-N
XLogP3.19
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.10
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-chloro-1-benzothiophen-2-yl)sulfonyl-[(3S)-2-oxo-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]amino]acetate?
The IUPAC name of methyl 2-[(6-chloro-1-benzothiophen-2-yl)sulfonyl-[(3S)-2-oxo-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]amino]acetate (CID 11168514) is methyl 2-[(6-chloro-1-benzothiophen-2-yl)sulfonyl-[(3S)-2-oxo-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]amino]acetate.
What is the SMILES notation for methyl 2-[(6-chloro-1-benzothiophen-2-yl)sulfonyl-[(3S)-2-oxo-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]amino]acetate?
The canonical SMILES for methyl 2-[(6-chloro-1-benzothiophen-2-yl)sulfonyl-[(3S)-2-oxo-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]amino]acetate is COC(=O)CN([C@H]1CCN(C2CCN(C(C)C)CC2)C1=O)S(=O)(=O)c1cc2ccc(Cl)cc2s1.
What is the InChIKey of methyl 2-[(6-chloro-1-benzothiophen-2-yl)sulfonyl-[(3S)-2-oxo-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]amino]acetate?
The InChIKey is KBHIEKHAQUTEOK-IBGZPJMESA-N. The full InChI is InChI=1S/C23H30ClN3O5S2/c1-15(2)25-9-6-18(7-10-25)26-11-8-19(23(26)29)27(14-21(28)32-3)34(30,31)22-12-16-4-5-17(24)13-20(16)33-22/h4-5,12-13,15,18-19H,6-11,14H2,1-3H3/t19-/m0/s1.
What are the key properties of methyl 2-[(6-chloro-1-benzothiophen-2-yl)sulfonyl-[(3S)-2-oxo-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]amino]acetate?
methyl 2-[(6-chloro-1-benzothiophen-2-yl)sulfonyl-[(3S)-2-oxo-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]amino]acetate has a molecular weight of 528.10 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-chloro-1-benzothiophen-2-yl)sulfonyl-[(3S)-2-oxo-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]amino]acetate is sourced from PubChem (CID 11168514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).