2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide;3-(2-chloro-4-methylsulfonylbenzoyl)-4-phenylsulfanylbicyclo[3.2.1]oct-3-en-2-one

C34H37Cl2NO6S3 — CID 121485175

IUPAC2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide;3-(2-chloro-4-methylsulfonylbenzoyl)-4-phenylsulfanylbicyclo[3.2.1]oct-3-en-2-one
SMILESCOCC(C)N(C(=O)CCl)c1c(C)csc1C.CS(=O)(=O)c1ccc(C(=O)C2=C(Sc3ccccc3)C3CCC(C3)C2=O)c(Cl)c1
InChIInChI=1S/C22H19ClO4S2.C12H18ClNO2S/c1-29(26,27)16-9-10-17(18(23)12-16)21(25)19-20(24)13-7-8-14(11-13)22(19)28-15-5-3-2-4-6-15;1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h2-6,9-10,12-14H,7-8,11H2,1H3;7,9H,5-6H2,1-4H3
InChIKeyJEAFCAXZQMMHOB-UHFFFAOYSA-N
MW722.78 g/mol
LogP7.94
Rot. Bonds10

About 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide;3-(2-chloro-4-methylsulfonylbenzoyl)-4-phenylsulfanylbicyclo[3.2.1]oct-3-en-2-one

2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide;3-(2-chloro-4-methylsulfonylbenzoyl)-4-phenylsulfanylbicyclo[3.2.1]oct-3-en-2-one (PubChem CID 121485175) has the molecular formula C34H37Cl2NO6S3 and a molecular weight of 722.78 g/mol. Its IUPAC name is 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide;3-(2-chloro-4-methylsulfonylbenzoyl)-4-phenylsulfanylbicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide;3-(2-chloro-4-methylsulfonylbenzoyl)-4-phenylsulfanylbicyclo[3.2.1]oct-3-en-2-one
PubChem CID121485175
Molecular FormulaC34H37Cl2NO6S3
Molecular Weight722.78 g/mol
Exact Mass721.12
IUPAC Name2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide;3-(2-chloro-4-methylsulfonylbenzoyl)-4-phenylsulfanylbicyclo[3.2.1]oct-3-en-2-one
SMILESCOCC(C)N(C(=O)CCl)c1c(C)csc1C.CS(=O)(=O)c1ccc(C(=O)C2=C(Sc3ccccc3)C3CCC(C3)C2=O)c(Cl)c1
InChIInChI=1S/C22H19ClO4S2.C12H18ClNO2S/c1-29(26,27)16-9-10-17(18(23)12-16)21(25)19-20(24)13-7-8-14(11-13)22(19)28-15-5-3-2-4-6-15;1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h2-6,9-10,12-14H,7-8,11H2,1H3;7,9H,5-6H2,1-4H3
InChIKeyJEAFCAXZQMMHOB-UHFFFAOYSA-N
XLogP7.94
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.78
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-but-3-en-2-ylsulfanyl-3-(2-chloro-4-methylsulfonylbenzoyl)bicyclo[3.2.1]oct-3-en-2-one
CID 139763677
(1S,5R)-3-(2-chloro-4-methylsulfonylbenzoyl)-4-(3-methylbut-3-enylsulfanyl)bicyclo[3.2.1]oct-3-en-2-one
CID 11015657
2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoethanesulfonic acid
CID 6426850
N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)propanamide
CID 137381087
2-chloro-N-(2-ethyl-6-methylphenyl)-N-[(2S)-1-methoxypropan-2-yl]acetamide;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione
CID 11657386
(2-chloro-4-methylsulfonylphenyl)-(2-methylphenyl)methanone
CID 174297294
2-[2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoethyl]sulfinylacetic acid
CID 139597015
N-benzyl-N-cyclopropyl-2-methyl-4-methylsulfonylbenzamide
CID 171676502
2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione
CID 173260073
(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;trimethylsulfanium
CID 173262713
2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylsulfonyl-2-nitrobenzamide;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione
CID 173260148
N-(2-methoxyethyl)-N-[(1R,5S)-3-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-oxo-2-bicyclo[3.2.1]oct-2-enyl]ethanesulfonamide
CID 11294441

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide;3-(2-chloro-4-methylsulfonylbenzoyl)-4-phenylsulfanylbicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide;3-(2-chloro-4-methylsulfonylbenzoyl)-4-phenylsulfanylbicyclo[3.2.1]oct-3-en-2-one (CID 121485175) is 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide;3-(2-chloro-4-methylsulfonylbenzoyl)-4-phenylsulfanylbicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide;3-(2-chloro-4-methylsulfonylbenzoyl)-4-phenylsulfanylbicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide;3-(2-chloro-4-methylsulfonylbenzoyl)-4-phenylsulfanylbicyclo[3.2.1]oct-3-en-2-one is COCC(C)N(C(=O)CCl)c1c(C)csc1C.CS(=O)(=O)c1ccc(C(=O)C2=C(Sc3ccccc3)C3CCC(C3)C2=O)c(Cl)c1.
What is the InChIKey of 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide;3-(2-chloro-4-methylsulfonylbenzoyl)-4-phenylsulfanylbicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is JEAFCAXZQMMHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClO4S2.C12H18ClNO2S/c1-29(26,27)16-9-10-17(18(23)12-16)21(25)19-20(24)13-7-8-14(11-13)22(19)28-15-5-3-2-4-6-15;1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h2-6,9-10,12-14H,7-8,11H2,1H3;7,9H,5-6H2,1-4H3.
What are the key properties of 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide;3-(2-chloro-4-methylsulfonylbenzoyl)-4-phenylsulfanylbicyclo[3.2.1]oct-3-en-2-one?
2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide;3-(2-chloro-4-methylsulfonylbenzoyl)-4-phenylsulfanylbicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 722.78 g/mol, XLogP of 7.94, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide;3-(2-chloro-4-methylsulfonylbenzoyl)-4-phenylsulfanylbicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 121485175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).