2-[(3S)-3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide

C26H30ClN3O6S2 — CID 59056243

IUPAC2-[(3S)-3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
SMILESCOc1ccc(CCN(C)C(=O)CN2CCC[C@H](NS(=O)(=O)c3cc4ccc(Cl)cc4s3)C2=O)cc1OC
InChIInChI=1S/C26H30ClN3O6S2/c1-29(12-10-17-6-9-21(35-2)22(13-17)36-3)24(31)16-30-11-4-5-20(26(30)32)28-38(33,34)25-14-18-7-8-19(27)15-23(18)37-25/h6-9,13-15,20,28H,4-5,10-12,16H2,1-3H3/t20-/m0/s1
InChIKeyMQTRAAYWBZINEU-FQEVSTJZSA-N
MW580.13 g/mol
LogP3.54
Rot. Bonds10

About 2-[(3S)-3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide

2-[(3S)-3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide (PubChem CID 59056243) has the molecular formula C26H30ClN3O6S2 and a molecular weight of 580.13 g/mol. Its IUPAC name is 2-[(3S)-3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(3S)-3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
PubChem CID59056243
Molecular FormulaC26H30ClN3O6S2
Molecular Weight580.13 g/mol
Exact Mass579.13
IUPAC Name2-[(3S)-3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
SMILESCOc1ccc(CCN(C)C(=O)CN2CCC[C@H](NS(=O)(=O)c3cc4ccc(Cl)cc4s3)C2=O)cc1OC
InChIInChI=1S/C26H30ClN3O6S2/c1-29(12-10-17-6-9-21(35-2)22(13-17)36-3)24(31)16-30-11-4-5-20(26(30)32)28-38(33,34)25-14-18-7-8-19(27)15-23(18)37-25/h6-9,13-15,20,28H,4-5,10-12,16H2,1-3H3/t20-/m0/s1
InChIKeyMQTRAAYWBZINEU-FQEVSTJZSA-N
XLogP3.54
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.13
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide?
The IUPAC name of 2-[(3S)-3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide (CID 59056243) is 2-[(3S)-3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide.
What is the SMILES notation for 2-[(3S)-3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide?
The canonical SMILES for 2-[(3S)-3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide is COc1ccc(CCN(C)C(=O)CN2CCC[C@H](NS(=O)(=O)c3cc4ccc(Cl)cc4s3)C2=O)cc1OC.
What is the InChIKey of 2-[(3S)-3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide?
The InChIKey is MQTRAAYWBZINEU-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H30ClN3O6S2/c1-29(12-10-17-6-9-21(35-2)22(13-17)36-3)24(31)16-30-11-4-5-20(26(30)32)28-38(33,34)25-14-18-7-8-19(27)15-23(18)37-25/h6-9,13-15,20,28H,4-5,10-12,16H2,1-3H3/t20-/m0/s1.
What are the key properties of 2-[(3S)-3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide?
2-[(3S)-3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide has a molecular weight of 580.13 g/mol, XLogP of 3.54, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide is sourced from PubChem (CID 59056243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).