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

C23H29Cl3N2O4S — CID 67384399

IUPAC2-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
SMILESCC1COc2ccccc2N1C(=O)C(Cl)Cl.COC[C@H](C)N(C(=O)CCl)c1c(C)csc1C
InChIInChI=1S/C12H18ClNO2S.C11H11Cl2NO2/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4;1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13/h7,9H,5-6H2,1-4H3;2-5,7,10H,6H2,1H3/t9-;/m0./s1
InChIKeyNJQWUXFWUAIWFF-FVGYRXGTSA-N
MW535.92 g/mol
LogP5.58
Rot. Bonds6

About 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

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 (PubChem CID 67384399) has the molecular formula C23H29Cl3N2O4S and a molecular weight of 535.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID67384399
Molecular FormulaC23H29Cl3N2O4S
Molecular Weight535.92 g/mol
Exact Mass534.09
IUPAC Name2-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
SMILESCC1COc2ccccc2N1C(=O)C(Cl)Cl.COC[C@H](C)N(C(=O)CCl)c1c(C)csc1C
InChIInChI=1S/C12H18ClNO2S.C11H11Cl2NO2/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4;1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13/h7,9H,5-6H2,1-4H3;2-5,7,10H,6H2,1H3/t9-;/m0./s1
InChIKeyNJQWUXFWUAIWFF-FVGYRXGTSA-N
XLogP5.58
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.92
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 27124019
N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 99866226
2-chloro-N-(2-methoxyphenyl)-N-(thiophen-3-ylmethyl)acetamide
CID 13390922
4-(Thiophen-3-ylmethyl)-1,4-benzoxazin-3-one
CID 54161143
4-[(5-Chlorothiophen-3-yl)methyl]-1,4-benzoxazin-3-one
CID 54452184
1-(2,3-Dihydro-1,4-benzoxazin-4-yl)-2-thiophen-3-ylethanone
CID 59261272
4-(3-Chloro-4-(methylaminomethyl)thiophene-2-carbonyl)benzomorpholine hydrochloride
CID 69211126
S-[(4-chlorophenyl)methyl] N,N-diethylcarbamothioate;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 87379703
S-benzyl N,N-dipropylcarbamothioate;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 87379763
S-benzyl N-ethyl-N-(3-methylbutan-2-yl)carbamothioate;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 87379804
2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate
CID 87379965
1-[4-[2-(Thiophen-3-ylmethoxy)phenyl]piperazin-1-yl]ethanone
CID 139793521

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1COc2ccccc2N1C(=O)C(Cl)Cl.COC[C@H](C)N(C(=O)CCl)c1c(C)csc1C.
What is the InChIKey of 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?
The InChIKey is NJQWUXFWUAIWFF-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H18ClNO2S.C11H11Cl2NO2/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4;1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13/h7,9H,5-6H2,1-4H3;2-5,7,10H,6H2,1H3/t9-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 535.92 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is sourced from PubChem (CID 67384399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).