methyl 3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]thiophene-2-carboxylate

C15H23NO6S — CID 171884696

IUPACmethyl 3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1C(O)C(O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO6S/c1-15(2,3)22-14(20)16-7-5-10(17)11(18)9-6-8-23-12(9)13(19)21-4/h6,8,10-11,17-18H,5,7H2,1-4H3,(H,16,20)
InChIKeyVRNBBXMAVOOWLP-UHFFFAOYSA-N
MW345.42 g/mol
LogP1.84
Rot. Bonds6

About methyl 3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]thiophene-2-carboxylate

methyl 3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]thiophene-2-carboxylate (PubChem CID 171884696) has the molecular formula C15H23NO6S and a molecular weight of 345.42 g/mol. Its IUPAC name is methyl 3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]thiophene-2-carboxylate
PubChem CID171884696
Molecular FormulaC15H23NO6S
Molecular Weight345.42 g/mol
Exact Mass345.12
IUPAC Namemethyl 3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1C(O)C(O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO6S/c1-15(2,3)22-14(20)16-7-5-10(17)11(18)9-6-8-23-12(9)13(19)21-4/h6,8,10-11,17-18H,5,7H2,1-4H3,(H,16,20)
InChIKeyVRNBBXMAVOOWLP-UHFFFAOYSA-N
XLogP1.84
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]thiophene-2-carboxylate with MolForge

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Related Compounds

tert-butyl N-[4-(2-chlorothiophen-3-yl)-3,4-dihydroxybutyl]carbamate
CID 171884237
methyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]thiophene-2-carboxylate
CID 171888280
tert-butyl N-[4-(1-benzothiophen-7-yl)-3,4-dihydroxybutyl]carbamate
CID 171884984
methyl 6-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-3-carboxylate
CID 171885304
2-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-methoxybenzoic acid
CID 171885455
methyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-fluorobenzoate
CID 171885390
tert-butyl N-[4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171885197
tert-butyl N-[4-(2,3-diaminophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884504
tert-butyl N-[3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butyl]carbamate
CID 171884463
4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methoxybenzoic acid
CID 171885445
methyl 6-amino-5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-3-carboxylate
CID 171885474
tert-butyl N-[3,4-dihydroxy-4-(4-hydroxyphenyl)butyl]carbamate
CID 171884279

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]thiophene-2-carboxylate (CID 171884696) is methyl 3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]thiophene-2-carboxylate is COC(=O)c1sccc1C(O)C(O)CCNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]thiophene-2-carboxylate?
The InChIKey is VRNBBXMAVOOWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO6S/c1-15(2,3)22-14(20)16-7-5-10(17)11(18)9-6-8-23-12(9)13(19)21-4/h6,8,10-11,17-18H,5,7H2,1-4H3,(H,16,20).
What are the key properties of methyl 3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]thiophene-2-carboxylate?
methyl 3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]thiophene-2-carboxylate has a molecular weight of 345.42 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]thiophene-2-carboxylate is sourced from PubChem (CID 171884696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).