2-[3-chloro-6-(4,4-difluorocyclohexen-1-yl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one

C21H19ClF2N2O2S — CID 137455876

IUPAC2-[3-chloro-6-(4,4-difluorocyclohexen-1-yl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
SMILESO=C1CCC2(CN(C(=O)c3sc4cc(C5=CCC(F)(F)CC5)ccc4c3Cl)C2)N1
InChIInChI=1S/C21H19ClF2N2O2S/c22-17-14-2-1-13(12-3-7-21(23,24)8-4-12)9-15(14)29-18(17)19(28)26-10-20(11-26)6-5-16(27)25-20/h1-3,9H,4-8,10-11H2,(H,25,27)
InChIKeyRDTULGVOZMEKJL-UHFFFAOYSA-N
MW436.91 g/mol
LogP4.86
Rot. Bonds2

About 2-[3-chloro-6-(4,4-difluorocyclohexen-1-yl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one

2-[3-chloro-6-(4,4-difluorocyclohexen-1-yl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one (PubChem CID 137455876) has the molecular formula C21H19ClF2N2O2S and a molecular weight of 436.91 g/mol. Its IUPAC name is 2-[3-chloro-6-(4,4-difluorocyclohexen-1-yl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[3-chloro-6-(4,4-difluorocyclohexen-1-yl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
PubChem CID137455876
Molecular FormulaC21H19ClF2N2O2S
Molecular Weight436.91 g/mol
Exact Mass436.08
IUPAC Name2-[3-chloro-6-(4,4-difluorocyclohexen-1-yl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
SMILESO=C1CCC2(CN(C(=O)c3sc4cc(C5=CCC(F)(F)CC5)ccc4c3Cl)C2)N1
InChIInChI=1S/C21H19ClF2N2O2S/c22-17-14-2-1-13(12-3-7-21(23,24)8-4-12)9-15(14)29-18(17)19(28)26-10-20(11-26)6-5-16(27)25-20/h1-3,9H,4-8,10-11H2,(H,25,27)
InChIKeyRDTULGVOZMEKJL-UHFFFAOYSA-N
XLogP4.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.91
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[1-[3-Chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone
CID 49763868
2-[1-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one
CID 56924926
3-chloro-6-methyl-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide
CID 744646
3-chloro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-benzothiophene-2-carboxamide
CID 2225463
3-chloro-N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-1-benzothiophene-2-carboxamide
CID 24983220
3-chloro-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-6-methyl-1-benzothiophene-2-carboxamide
CID 43843612
3-chloro-N-[2-(dimethylamino)-2-phenylethyl]-6-methyl-1-benzothiophene-2-carboxamide
CID 43843657
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-6-methyl-1-benzothiophene-2-carboxamide
CID 172459209
3-chloro-6-ethyl-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 4526633
(1,8-Diazaspiro[4.5]decan-1-yl)(6-(trifluoromethyl)benzo[b]thiophen-2-yl)methanone hydrochloride
CID 155803787
(3-Chloro-6-methyl-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone
CID 692941
3-chloro-4-fluoro-N-(2-oxo-3-pyrrolidinyl)-1-benzothiophene-2-carboxamide
CID 72892525

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-6-(4,4-difluorocyclohexen-1-yl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-[3-chloro-6-(4,4-difluorocyclohexen-1-yl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one (CID 137455876) is 2-[3-chloro-6-(4,4-difluorocyclohexen-1-yl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[3-chloro-6-(4,4-difluorocyclohexen-1-yl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[3-chloro-6-(4,4-difluorocyclohexen-1-yl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one is O=C1CCC2(CN(C(=O)c3sc4cc(C5=CCC(F)(F)CC5)ccc4c3Cl)C2)N1.
What is the InChIKey of 2-[3-chloro-6-(4,4-difluorocyclohexen-1-yl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
The InChIKey is RDTULGVOZMEKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N2O2S/c22-17-14-2-1-13(12-3-7-21(23,24)8-4-12)9-15(14)29-18(17)19(28)26-10-20(11-26)6-5-16(27)25-20/h1-3,9H,4-8,10-11H2,(H,25,27).
What are the key properties of 2-[3-chloro-6-(4,4-difluorocyclohexen-1-yl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
2-[3-chloro-6-(4,4-difluorocyclohexen-1-yl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one has a molecular weight of 436.91 g/mol, XLogP of 4.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-6-(4,4-difluorocyclohexen-1-yl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 137455876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).