tert-butyl 5-methoxy-2-(1-oxothian-4-yl)imidazole-1-carboxylate

C14H22N2O4S — CID 153438038

IUPACtert-butyl 5-methoxy-2-(1-oxothian-4-yl)imidazole-1-carboxylate
SMILESCOc1cnc(C2CCS(=O)CC2)n1C(=O)OC(C)(C)C
InChIInChI=1S/C14H22N2O4S/c1-14(2,3)20-13(17)16-11(19-4)9-15-12(16)10-5-7-21(18)8-6-10/h9-10H,5-8H2,1-4H3
InChIKeyPCGBAHSLAOCVOU-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.30
Rot. Bonds2

About tert-butyl 5-methoxy-2-(1-oxothian-4-yl)imidazole-1-carboxylate

tert-butyl 5-methoxy-2-(1-oxothian-4-yl)imidazole-1-carboxylate (PubChem CID 153438038) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is tert-butyl 5-methoxy-2-(1-oxothian-4-yl)imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methoxy-2-(1-oxothian-4-yl)imidazole-1-carboxylate
PubChem CID153438038
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Nametert-butyl 5-methoxy-2-(1-oxothian-4-yl)imidazole-1-carboxylate
SMILESCOc1cnc(C2CCS(=O)CC2)n1C(=O)OC(C)(C)C
InChIInChI=1S/C14H22N2O4S/c1-14(2,3)20-13(17)16-11(19-4)9-15-12(16)10-5-7-21(18)8-6-10/h9-10H,5-8H2,1-4H3
InChIKeyPCGBAHSLAOCVOU-UHFFFAOYSA-N
XLogP2.30
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-cyclopropyl-5-methoxyimidazole-1-carboxylate;tert-butyl 2-cyclopropyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylate
CID 158601162
tert-butyl 2-cyclopropyl-5-formylimidazole-1-carboxylate
CID 139558422
tert-butyl 5-bromo-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazole-1-carboxylate
CID 58310114
2-cyclopropyl-5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylic acid
CID 139558421
tert-butyl 4-(5-cyclopropylpyrimidin-2-yl)-3,5-dimethylpiperazine-1-carboxylate
CID 172678363
2-cyclopropyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylic acid
CID 139558258
tert-butyl 3-(6-methoxy-3-pyridinyl)piperidine-1-carboxylate
CID 163238292
2-cyclopropyl-5-[[2-fluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylic acid
CID 139558374
tert-butyl 4-(4-methoxy-1-methylimidazol-2-yl)piperidine-1-carboxylate
CID 68570559
tert-butyl 4-(1,3-oxazol-2-yl)piperidine-1-carboxylate
CID 131229980
tert-butyl 6-[(1-oxothian-4-yl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398368
tert-butyl (4R)-4-(1,3-oxazol-2-yl)azepane-1-carboxylate
CID 170903655

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methoxy-2-(1-oxothian-4-yl)imidazole-1-carboxylate?
The IUPAC name of tert-butyl 5-methoxy-2-(1-oxothian-4-yl)imidazole-1-carboxylate (CID 153438038) is tert-butyl 5-methoxy-2-(1-oxothian-4-yl)imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-methoxy-2-(1-oxothian-4-yl)imidazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-methoxy-2-(1-oxothian-4-yl)imidazole-1-carboxylate is COc1cnc(C2CCS(=O)CC2)n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-methoxy-2-(1-oxothian-4-yl)imidazole-1-carboxylate?
The InChIKey is PCGBAHSLAOCVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-14(2,3)20-13(17)16-11(19-4)9-15-12(16)10-5-7-21(18)8-6-10/h9-10H,5-8H2,1-4H3.
What are the key properties of tert-butyl 5-methoxy-2-(1-oxothian-4-yl)imidazole-1-carboxylate?
tert-butyl 5-methoxy-2-(1-oxothian-4-yl)imidazole-1-carboxylate has a molecular weight of 314.41 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methoxy-2-(1-oxothian-4-yl)imidazole-1-carboxylate is sourced from PubChem (CID 153438038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).