methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylcarbamothioylamino]-3,4-dihydro-2H-chromene-6-carboxylate

C17H22N2O5S — CID 168919146

IUPACmethyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylcarbamothioylamino]-3,4-dihydro-2H-chromene-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@H](NC(=S)NC(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C17H22N2O5S/c1-17(2,3)24-16(21)19-15(25)18-12-7-8-23-13-6-5-10(9-11(12)13)14(20)22-4/h5-6,9,12H,7-8H2,1-4H3,(H2,18,19,21,25)/t12-/m1/s1
InChIKeyNDPJMVRHNOAVTB-GFCCVEGCSA-N
MW366.44 g/mol
LogP2.70
Rot. Bonds2

About methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylcarbamothioylamino]-3,4-dihydro-2H-chromene-6-carboxylate

methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylcarbamothioylamino]-3,4-dihydro-2H-chromene-6-carboxylate (PubChem CID 168919146) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylcarbamothioylamino]-3,4-dihydro-2H-chromene-6-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylcarbamothioylamino]-3,4-dihydro-2H-chromene-6-carboxylate
PubChem CID168919146
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Namemethyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylcarbamothioylamino]-3,4-dihydro-2H-chromene-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@H](NC(=S)NC(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C17H22N2O5S/c1-17(2,3)24-16(21)19-15(25)18-12-7-8-23-13-6-5-10(9-11(12)13)14(20)22-4/h5-6,9,12H,7-8H2,1-4H3,(H2,18,19,21,25)/t12-/m1/s1
InChIKeyNDPJMVRHNOAVTB-GFCCVEGCSA-N
XLogP2.70
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(4R)-6-hydroxy-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 164592811
tert-butyl N-(6-tert-butyl-3,4-dihydro-2H-chromen-4-yl)carbamate
CID 58215859
tert-butyl N-(6-iodo-3,4-dihydro-2H-chromen-4-yl)carbamate
CID 70330503
methyl 4-[(2-ethenylbenzoyl)amino]-3,4-dihydro-2H-chromene-6-carboxylate
CID 123908222
tert-butyl N-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)carbamate
CID 144863293
tert-butyl N-[1-[(6-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 108764660
N-[6-(2-chloroacetyl)-3,4-dihydro-2H-chromen-4-yl]acetamide
CID 82166058
4-(ethylamino)-3,4-dihydro-2H-chromene-6-carboxylic acid
CID 105477435
4-chloro-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)benzamide
CID 108764686
N-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-2,2-dimethylpropanamide
CID 110751259
tert-butyl N-[7-(5-ethyl-1,2,4-oxadiazol-3-yl)-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 139331019
methyl 4-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepine-7-carboxylate
CID 123651404

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylcarbamothioylamino]-3,4-dihydro-2H-chromene-6-carboxylate?
The IUPAC name of methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylcarbamothioylamino]-3,4-dihydro-2H-chromene-6-carboxylate (CID 168919146) is methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylcarbamothioylamino]-3,4-dihydro-2H-chromene-6-carboxylate.
What is the SMILES notation for methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylcarbamothioylamino]-3,4-dihydro-2H-chromene-6-carboxylate?
The canonical SMILES for methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylcarbamothioylamino]-3,4-dihydro-2H-chromene-6-carboxylate is COC(=O)c1ccc2c(c1)[C@H](NC(=S)NC(=O)OC(C)(C)C)CCO2.
What is the InChIKey of methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylcarbamothioylamino]-3,4-dihydro-2H-chromene-6-carboxylate?
The InChIKey is NDPJMVRHNOAVTB-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-17(2,3)24-16(21)19-15(25)18-12-7-8-23-13-6-5-10(9-11(12)13)14(20)22-4/h5-6,9,12H,7-8H2,1-4H3,(H2,18,19,21,25)/t12-/m1/s1.
What are the key properties of methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylcarbamothioylamino]-3,4-dihydro-2H-chromene-6-carboxylate?
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylcarbamothioylamino]-3,4-dihydro-2H-chromene-6-carboxylate has a molecular weight of 366.44 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylcarbamothioylamino]-3,4-dihydro-2H-chromene-6-carboxylate is sourced from PubChem (CID 168919146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).