methyl 4-chloro-5-[(3S)-3,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]thiophene-2-carboxylate

C17H23ClN2O6S2 — CID 126633636

IUPACmethyl 4-chloro-5-[(3S)-3,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(Cl)c([C@]2(C)CS(=O)(=O)C(C)C(NC(=O)OC(C)(C)C)=N2)s1
InChIInChI=1S/C17H23ClN2O6S2/c1-9-13(19-15(22)26-16(2,3)4)20-17(5,8-28(9,23)24)12-10(18)7-11(27-12)14(21)25-6/h7,9H,8H2,1-6H3,(H,19,20,22)/t9?,17-/m0/s1
InChIKeyJPQCEAJFGUKKDU-XBPAEFMFSA-N
MW450.97 g/mol
LogP3.14
Rot. Bonds2

About methyl 4-chloro-5-[(3S)-3,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]thiophene-2-carboxylate

methyl 4-chloro-5-[(3S)-3,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]thiophene-2-carboxylate (PubChem CID 126633636) has the molecular formula C17H23ClN2O6S2 and a molecular weight of 450.97 g/mol. Its IUPAC name is methyl 4-chloro-5-[(3S)-3,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-5-[(3S)-3,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]thiophene-2-carboxylate
PubChem CID126633636
Molecular FormulaC17H23ClN2O6S2
Molecular Weight450.97 g/mol
Exact Mass450.07
IUPAC Namemethyl 4-chloro-5-[(3S)-3,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(Cl)c([C@]2(C)CS(=O)(=O)C(C)C(NC(=O)OC(C)(C)C)=N2)s1
InChIInChI=1S/C17H23ClN2O6S2/c1-9-13(19-15(22)26-16(2,3)4)20-17(5,8-28(9,23)24)12-10(18)7-11(27-12)14(21)25-6/h7,9H,8H2,1-6H3,(H,19,20,22)/t9?,17-/m0/s1
InChIKeyJPQCEAJFGUKKDU-XBPAEFMFSA-N
XLogP3.14
TPSA111.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-chloro-5-[(3S)-3,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]thiophene-2-carboxylate with MolForge

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Related Compounds

tert-butyl N-[(5S)-5-[5-(benzamidocarbamoyl)-3-chlorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]carbamate
CID 126634066
tert-butyl N-[(5S)-5-(3-chloro-5-imidazo[1,2-a]pyridin-2-ylthiophen-2-yl)-2,5-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]carbamate
CID 126634264
tert-butyl N-[(5S)-5-(5-acetyl-3-chlorothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 118406526
tert-butyl N-[(3S)-3-(3-chloro-5-methylthiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate
CID 90137855
tert-butyl N-[(5S)-5-(3-chloro-5-formylthiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 118406531
tert-butyl N-[(7S)-7-(3-chloro-5-ethynylthiophen-2-yl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate
CID 90287182
tert-butyl N-[(5S)-5-(3-chloro-5-isocyanothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 123962560
5-[(4aS)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid
CID 70855277
methyl 4-chloro-5-[9-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5λ4-thia-8-azaspiro[3.5]non-8-en-7-yl]thiophene-2-carboxylate
CID 144538893
tert-butyl N-[5-[3-chloro-5-(3,4-dimethyl-1-phenyl-4H-pyridazin-5-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 123805347
tert-butyl N-[(7S)-7-[3-chloro-5-(2-iodosulfanylethynyl)thiophen-2-yl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate
CID 144538938
tert-butyl N-[(7S)-7-[3-chloro-5-[2-(1-phenylcyclopentyl)ethynyl]thiophen-2-yl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate;ethane
CID 144538961

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-5-[(3S)-3,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 4-chloro-5-[(3S)-3,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]thiophene-2-carboxylate (CID 126633636) is methyl 4-chloro-5-[(3S)-3,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-chloro-5-[(3S)-3,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-chloro-5-[(3S)-3,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]thiophene-2-carboxylate is COC(=O)c1cc(Cl)c([C@]2(C)CS(=O)(=O)C(C)C(NC(=O)OC(C)(C)C)=N2)s1.
What is the InChIKey of methyl 4-chloro-5-[(3S)-3,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]thiophene-2-carboxylate?
The InChIKey is JPQCEAJFGUKKDU-XBPAEFMFSA-N. The full InChI is InChI=1S/C17H23ClN2O6S2/c1-9-13(19-15(22)26-16(2,3)4)20-17(5,8-28(9,23)24)12-10(18)7-11(27-12)14(21)25-6/h7,9H,8H2,1-6H3,(H,19,20,22)/t9?,17-/m0/s1.
What are the key properties of methyl 4-chloro-5-[(3S)-3,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]thiophene-2-carboxylate?
methyl 4-chloro-5-[(3S)-3,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]thiophene-2-carboxylate has a molecular weight of 450.97 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-5-[(3S)-3,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]thiophene-2-carboxylate is sourced from PubChem (CID 126633636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).