2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-[(2S)-1-methoxypropan-2-yl]acetamide;7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene

C24H30ClN3O2S+2 — CID 122590288

IUPAC2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-[(2S)-1-methoxypropan-2-yl]acetamide;7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene
SMILESCOC[C@H](C)N(C(=O)CCl)c1c(C)csc1C.c1cc[n+]2c(c1)-c1cccc[n+]1CC2
InChIInChI=1S/C12H18ClNO2S.C12H12N2/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4;1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1/h7,9H,5-6H2,1-4H3;1-8H,9-10H2/q;+2/t9-;/m0./s1
InChIKeyCURYECNSERRWCX-FVGYRXGTSA-N
MW460.04 g/mol
LogP3.91
Rot. Bonds5

About 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-[(2S)-1-methoxypropan-2-yl]acetamide;7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene

2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-[(2S)-1-methoxypropan-2-yl]acetamide;7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene (PubChem CID 122590288) has the molecular formula C24H30ClN3O2S+2 and a molecular weight of 460.04 g/mol. Its IUPAC name is 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-[(2S)-1-methoxypropan-2-yl]acetamide;7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene.

Molecular Properties

Compound Name2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-[(2S)-1-methoxypropan-2-yl]acetamide;7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene
PubChem CID122590288
Molecular FormulaC24H30ClN3O2S+2
Molecular Weight460.04 g/mol
Exact Mass459.17
IUPAC Name2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-[(2S)-1-methoxypropan-2-yl]acetamide;7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene
SMILESCOC[C@H](C)N(C(=O)CCl)c1c(C)csc1C.c1cc[n+]2c(c1)-c1cccc[n+]1CC2
InChIInChI=1S/C12H18ClNO2S.C12H12N2/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4;1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1/h7,9H,5-6H2,1-4H3;1-8H,9-10H2/q;+2/t9-;/m0./s1
InChIKeyCURYECNSERRWCX-FVGYRXGTSA-N
XLogP3.91
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.04
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-[(2S)-1-methoxypropan-2-yl]acetamide;7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene with MolForge

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Related Compounds

N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)propanamide
CID 137381087
2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoethanesulfonic acid
CID 6426850
2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-[(2S)-1-methoxypropan-2-yl]acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 67384399
2-[2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoethyl]sulfinylacetic acid
CID 139597015
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
2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
CID 121485207
2-chloro-N-(2,6-dimethylphenyl)-N-(1-hydroxypropan-2-yl)acetamide
CID 19855646
2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-iodo-3-methoxypropan-2-yl)acetamide
CID 70353714
methyl (2R)-2-(N-(2-chloroacetyl)-2,6-dimethylanilino)propanoate
CID 169090005
N-(2,4-dimethylthiophen-3-yl)-N-(2-methoxypropyl)acetamide
CID 70146312
2-chloro-N-(1-methoxypropan-2-yl)-N-(2-methylphenyl)butanamide
CID 5463823
N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide
CID 11831821

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-[(2S)-1-methoxypropan-2-yl]acetamide;7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene?
The IUPAC name of 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-[(2S)-1-methoxypropan-2-yl]acetamide;7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene (CID 122590288) is 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-[(2S)-1-methoxypropan-2-yl]acetamide;7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene.
What is the SMILES notation for 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-[(2S)-1-methoxypropan-2-yl]acetamide;7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene?
The canonical SMILES for 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-[(2S)-1-methoxypropan-2-yl]acetamide;7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene is COC[C@H](C)N(C(=O)CCl)c1c(C)csc1C.c1cc[n+]2c(c1)-c1cccc[n+]1CC2.
What is the InChIKey of 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-[(2S)-1-methoxypropan-2-yl]acetamide;7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene?
The InChIKey is CURYECNSERRWCX-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H18ClNO2S.C12H12N2/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4;1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1/h7,9H,5-6H2,1-4H3;1-8H,9-10H2/q;+2/t9-;/m0./s1.
What are the key properties of 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-[(2S)-1-methoxypropan-2-yl]acetamide;7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene?
2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-[(2S)-1-methoxypropan-2-yl]acetamide;7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene has a molecular weight of 460.04 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-[(2S)-1-methoxypropan-2-yl]acetamide;7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene is sourced from PubChem (CID 122590288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).