methyl 3-(carbamoylamino)-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiophene-2-carboxylate

C20H24N2O9S — CID 71099195

IUPACmethyl 3-(carbamoylamino)-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)c(C)c2)cc1NC(N)=O
InChIInChI=1S/C20H24N2O9S/c1-8-5-9(13-6-10(22-20(21)28)17(32-13)18(27)29-2)3-4-11(8)30-19-16(26)15(25)14(24)12(7-23)31-19/h3-6,12,14-16,19,23-26H,7H2,1-2H3,(H3,21,22,28)
InChIKeyMWXJZRBHVASEAA-UHFFFAOYSA-N
MW468.48 g/mol
LogP0.18
Rot. Bonds6

About methyl 3-(carbamoylamino)-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiophene-2-carboxylate

methyl 3-(carbamoylamino)-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiophene-2-carboxylate (PubChem CID 71099195) has the molecular formula C20H24N2O9S and a molecular weight of 468.48 g/mol. Its IUPAC name is methyl 3-(carbamoylamino)-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(carbamoylamino)-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiophene-2-carboxylate
PubChem CID71099195
Molecular FormulaC20H24N2O9S
Molecular Weight468.48 g/mol
Exact Mass468.12
IUPAC Namemethyl 3-(carbamoylamino)-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)c(C)c2)cc1NC(N)=O
InChIInChI=1S/C20H24N2O9S/c1-8-5-9(13-6-10(22-20(21)28)17(32-13)18(27)29-2)3-4-11(8)30-19-16(26)15(25)14(24)12(7-23)31-19/h3-6,12,14-16,19,23-26H,7H2,1-2H3,(H3,21,22,28)
InChIKeyMWXJZRBHVASEAA-UHFFFAOYSA-N
XLogP0.18
TPSA180.80 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.48
LogP ≤ 50.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

3-formamido-N-methyl-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiophene-2-carboxamide
CID 130469530
methyl 5-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pyridine-3-carboxylate
CID 130455356
6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 130469527
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-(6-methoxy-3-pyridinyl)-2-methylphenoxy]oxane-3,4,5-triol
CID 164835810
methyl 4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 69122434
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]oxane-3,4,5-triol
CID 164835814
methyl 5-hydroxy-2-[[5-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]benzoate
CID 85070420
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[6-(trifluoromethyl)pyrazin-2-yl]phenoxy]oxane-3,4,5-triol
CID 164835828
dimethyl 5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxylate
CID 46838770
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489
methyl 4-[3-cyclopropyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 71467365

Frequently Asked Questions

What is the IUPAC name of methyl 3-(carbamoylamino)-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-(carbamoylamino)-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiophene-2-carboxylate (CID 71099195) is methyl 3-(carbamoylamino)-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(carbamoylamino)-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-(carbamoylamino)-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiophene-2-carboxylate is COC(=O)c1sc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)c(C)c2)cc1NC(N)=O.
What is the InChIKey of methyl 3-(carbamoylamino)-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiophene-2-carboxylate?
The InChIKey is MWXJZRBHVASEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O9S/c1-8-5-9(13-6-10(22-20(21)28)17(32-13)18(27)29-2)3-4-11(8)30-19-16(26)15(25)14(24)12(7-23)31-19/h3-6,12,14-16,19,23-26H,7H2,1-2H3,(H3,21,22,28).
What are the key properties of methyl 3-(carbamoylamino)-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiophene-2-carboxylate?
methyl 3-(carbamoylamino)-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiophene-2-carboxylate has a molecular weight of 468.48 g/mol, XLogP of 0.18, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(carbamoylamino)-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiophene-2-carboxylate is sourced from PubChem (CID 71099195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).