6,6-dimethyl-3-phenylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one

C21H23NO2S2 — CID 15407421

IUPAC6,6-dimethyl-3-phenylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCC1(C)CC(=O)c2c(Sc3ccccc3)sc(C(=O)N3CCCC3)c2C1
InChIInChI=1S/C21H23NO2S2/c1-21(2)12-15-17(16(23)13-21)20(25-14-8-4-3-5-9-14)26-18(15)19(24)22-10-6-7-11-22/h3-5,8-9H,6-7,10-13H2,1-2H3
InChIKeyYXZGXTLMYQLNFC-UHFFFAOYSA-N
MW385.55 g/mol
LogP5.29
Rot. Bonds3

About 6,6-dimethyl-3-phenylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one

6,6-dimethyl-3-phenylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 15407421) has the molecular formula C21H23NO2S2 and a molecular weight of 385.55 g/mol. Its IUPAC name is 6,6-dimethyl-3-phenylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name6,6-dimethyl-3-phenylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one
PubChem CID15407421
Molecular FormulaC21H23NO2S2
Molecular Weight385.55 g/mol
Exact Mass385.12
IUPAC Name6,6-dimethyl-3-phenylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCC1(C)CC(=O)c2c(Sc3ccccc3)sc(C(=O)N3CCCC3)c2C1
InChIInChI=1S/C21H23NO2S2/c1-21(2)12-15-17(16(23)13-21)20(25-14-8-4-3-5-9-14)26-18(15)19(24)22-10-6-7-11-22/h3-5,8-9H,6-7,10-13H2,1-2H3
InChIKeyYXZGXTLMYQLNFC-UHFFFAOYSA-N
XLogP5.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.55
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-phenylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 6,6-dimethyl-3-phenylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one (CID 15407421) is 6,6-dimethyl-3-phenylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 6,6-dimethyl-3-phenylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 6,6-dimethyl-3-phenylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one is CC1(C)CC(=O)c2c(Sc3ccccc3)sc(C(=O)N3CCCC3)c2C1.
What is the InChIKey of 6,6-dimethyl-3-phenylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is YXZGXTLMYQLNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2S2/c1-21(2)12-15-17(16(23)13-21)20(25-14-8-4-3-5-9-14)26-18(15)19(24)22-10-6-7-11-22/h3-5,8-9H,6-7,10-13H2,1-2H3.
What are the key properties of 6,6-dimethyl-3-phenylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one?
6,6-dimethyl-3-phenylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 385.55 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-phenylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 15407421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).