methyl (2R)-4-[[(2R)-oxolan-2-yl]methylcarbamothioyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C16H20N2O4S — CID 8655507

IUPACmethyl (2R)-4-[[(2R)-oxolan-2-yl]methylcarbamothioyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=S)NC[C@H]2CCCO2)c2ccccc2O1
InChIInChI=1S/C16H20N2O4S/c1-20-15(19)14-10-18(12-6-2-3-7-13(12)22-14)16(23)17-9-11-5-4-8-21-11/h2-3,6-7,11,14H,4-5,8-10H2,1H3,(H,17,23)/t11-,14-/m1/s1
InChIKeyDYCARWAOHRSVAK-BXUZGUMPSA-N
MW336.41 g/mol
LogP1.48
Rot. Bonds3

About methyl (2R)-4-[[(2R)-oxolan-2-yl]methylcarbamothioyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

methyl (2R)-4-[[(2R)-oxolan-2-yl]methylcarbamothioyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 8655507) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is methyl (2R)-4-[[(2R)-oxolan-2-yl]methylcarbamothioyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-[[(2R)-oxolan-2-yl]methylcarbamothioyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID8655507
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Namemethyl (2R)-4-[[(2R)-oxolan-2-yl]methylcarbamothioyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=S)NC[C@H]2CCCO2)c2ccccc2O1
InChIInChI=1S/C16H20N2O4S/c1-20-15(19)14-10-18(12-6-2-3-7-13(12)22-14)16(23)17-9-11-5-4-8-21-11/h2-3,6-7,11,14H,4-5,8-10H2,1H3,(H,17,23)/t11-,14-/m1/s1
InChIKeyDYCARWAOHRSVAK-BXUZGUMPSA-N
XLogP1.48
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2R)-2-methoxycarbonyl-2,3-dihydro-1,4-benzoxazine-4-carbothioyl]amino]ethyl-dimethylazanium
CID 8655481
(3R)-N-[[(2R)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 92662175
3-oxo-N-[[(2S)-oxolan-2-yl]methyl]-2,4-dihydroquinoxaline-1-carbothioamide
CID 8659578
2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7236802
2-[(2R)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 6542601
methyl (2R)-4-(2,2-diphenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 9451729
methyl (2R)-4-[(2R)-2-(2,3-dimethylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 40643395
N-[[(2S)-oxolan-2-yl]methyl]-9H-xanthene-9-carboxamide
CID 752957
1-methyl-3-[[(2R)-oxolan-2-yl]methyl]-1-phenylthiourea
CID 8620096
methyl (2R)-4-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100800661
N-(oxolan-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxamide
CID 47191359
methyl (2S)-4-[(2S)-2-(3,4-dimethylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 40643392

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-[[(2R)-oxolan-2-yl]methylcarbamothioyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of methyl (2R)-4-[[(2R)-oxolan-2-yl]methylcarbamothioyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 8655507) is methyl (2R)-4-[[(2R)-oxolan-2-yl]methylcarbamothioyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-[[(2R)-oxolan-2-yl]methylcarbamothioyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for methyl (2R)-4-[[(2R)-oxolan-2-yl]methylcarbamothioyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is COC(=O)[C@H]1CN(C(=S)NC[C@H]2CCCO2)c2ccccc2O1.
What is the InChIKey of methyl (2R)-4-[[(2R)-oxolan-2-yl]methylcarbamothioyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is DYCARWAOHRSVAK-BXUZGUMPSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-20-15(19)14-10-18(12-6-2-3-7-13(12)22-14)16(23)17-9-11-5-4-8-21-11/h2-3,6-7,11,14H,4-5,8-10H2,1H3,(H,17,23)/t11-,14-/m1/s1.
What are the key properties of methyl (2R)-4-[[(2R)-oxolan-2-yl]methylcarbamothioyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
methyl (2R)-4-[[(2R)-oxolan-2-yl]methylcarbamothioyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 336.41 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-[[(2R)-oxolan-2-yl]methylcarbamothioyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 8655507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).