methyl (4S)-6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-thiochromene-7-carboxylate

C16H20ClNO4S — CID 59089434

IUPACmethyl (4S)-6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-thiochromene-7-carboxylate
SMILESCOC(=O)c1cc2c(cc1Cl)[C@@H](NC(=O)OC(C)(C)C)CCS2
InChIInChI=1S/C16H20ClNO4S/c1-16(2,3)22-15(20)18-12-5-6-23-13-8-9(14(19)21-4)11(17)7-10(12)13/h7-8,12H,5-6H2,1-4H3,(H,18,20)/t12-/m0/s1
InChIKeyLEDRRSRPEPOSDL-LBPRGKRZSA-N
MW357.86 g/mol
LogP4.19
Rot. Bonds2

About methyl (4S)-6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-thiochromene-7-carboxylate

methyl (4S)-6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-thiochromene-7-carboxylate (PubChem CID 59089434) has the molecular formula C16H20ClNO4S and a molecular weight of 357.86 g/mol. Its IUPAC name is methyl (4S)-6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-thiochromene-7-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-thiochromene-7-carboxylate
PubChem CID59089434
Molecular FormulaC16H20ClNO4S
Molecular Weight357.86 g/mol
Exact Mass357.08
IUPAC Namemethyl (4S)-6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-thiochromene-7-carboxylate
SMILESCOC(=O)c1cc2c(cc1Cl)[C@@H](NC(=O)OC(C)(C)C)CCS2
InChIInChI=1S/C16H20ClNO4S/c1-16(2,3)22-15(20)18-12-5-6-23-13-8-9(14(19)21-4)11(17)7-10(12)13/h7-8,12H,5-6H2,1-4H3,(H,18,20)/t12-/m0/s1
InChIKeyLEDRRSRPEPOSDL-LBPRGKRZSA-N
XLogP4.19
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.86
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (4S)-6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-thiochromene-7-carboxylate with MolForge

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Related Compounds

methyl 4-amino-6-chloro-3,4-dihydro-2H-thiochromene-7-carboxylate
CID 20824484
tert-butyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate
CID 63790273
methyl 4-hydroxy-6-methyl-3,4-dihydro-2H-thiochromene-7-carboxylate
CID 20824497
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 129379453
methyl (3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxylate
CID 135133857
tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate
CID 59505686
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 19433660
methyl 5-chloro-2-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxybenzoate
CID 90273062
tert-butyl N-[2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propyl]carbamate
CID 103388174
tert-butyl N-[6-chloro-7-(pyridin-4-ylsulfanylcarbamoyl)-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 87917973
tert-butyl N-(6-chloro-7-methyl-2,3-dihydro-1H-indol-3-yl)carbamate
CID 83763376
tert-butyl N-[(4R)-6-hydroxy-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 164592811

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-thiochromene-7-carboxylate?
The IUPAC name of methyl (4S)-6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-thiochromene-7-carboxylate (CID 59089434) is methyl (4S)-6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-thiochromene-7-carboxylate.
What is the SMILES notation for methyl (4S)-6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-thiochromene-7-carboxylate?
The canonical SMILES for methyl (4S)-6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-thiochromene-7-carboxylate is COC(=O)c1cc2c(cc1Cl)[C@@H](NC(=O)OC(C)(C)C)CCS2.
What is the InChIKey of methyl (4S)-6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-thiochromene-7-carboxylate?
The InChIKey is LEDRRSRPEPOSDL-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20ClNO4S/c1-16(2,3)22-15(20)18-12-5-6-23-13-8-9(14(19)21-4)11(17)7-10(12)13/h7-8,12H,5-6H2,1-4H3,(H,18,20)/t12-/m0/s1.
What are the key properties of methyl (4S)-6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-thiochromene-7-carboxylate?
methyl (4S)-6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-thiochromene-7-carboxylate has a molecular weight of 357.86 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-thiochromene-7-carboxylate is sourced from PubChem (CID 59089434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).