methyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]thiophene-2-carboxylate

C18H21NO6S — CID 171888280

IUPACmethyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1C(O)C(O)CCNC(=O)OCc1ccccc1
InChIInChI=1S/C18H21NO6S/c1-24-17(22)16-13(8-10-26-16)15(21)14(20)7-9-19-18(23)25-11-12-5-3-2-4-6-12/h2-6,8,10,14-15,20-21H,7,9,11H2,1H3,(H,19,23)
InChIKeyIFHLAPBUVRHKDH-UHFFFAOYSA-N
MW379.43 g/mol
LogP2.25
Rot. Bonds8

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

methyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]thiophene-2-carboxylate (PubChem CID 171888280) has the molecular formula C18H21NO6S and a molecular weight of 379.43 g/mol. Its IUPAC name is methyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]thiophene-2-carboxylate
PubChem CID171888280
Molecular FormulaC18H21NO6S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Namemethyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1C(O)C(O)CCNC(=O)OCc1ccccc1
InChIInChI=1S/C18H21NO6S/c1-24-17(22)16-13(8-10-26-16)15(21)14(20)7-9-19-18(23)25-11-12-5-3-2-4-6-12/h2-6,8,10,14-15,20-21H,7,9,11H2,1H3,(H,19,23)
InChIKeyIFHLAPBUVRHKDH-UHFFFAOYSA-N
XLogP2.25
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]thiophene-2-carboxylate
CID 171884696
methyl 2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-5-carboxylate
CID 171888511
benzyl N-[3,4-dihydroxy-4-(2-methylsulfonylphenyl)butyl]carbamate
CID 171888702
benzyl N-[3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butyl]carbamate
CID 171887887
benzyl N-[3,4-dihydroxy-4-[5-(hydroxymethyl)-2-methoxyphenyl]butyl]carbamate
CID 171888716
benzyl N-[4-(3-amino-2-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888220
benzyl N-[4-(3,4-difluoro-2-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888276
benzyl N-[4-(6-chloro-2-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888127
benzyl N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydroxybutyl]carbamate
CID 171887904
benzyl N-[4-(2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171887986
benzyl N-(3-hydroxybutyl)carbamate
CID 54160471
benzyl N-[(3R,4S)-3,4,6-trihydroxy-5-oxohexyl]carbamate
CID 15953376

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]thiophene-2-carboxylate (CID 171888280) is methyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]thiophene-2-carboxylate is COC(=O)c1sccc1C(O)C(O)CCNC(=O)OCc1ccccc1.
What is the InChIKey of methyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]thiophene-2-carboxylate?
The InChIKey is IFHLAPBUVRHKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6S/c1-24-17(22)16-13(8-10-26-16)15(21)14(20)7-9-19-18(23)25-11-12-5-3-2-4-6-12/h2-6,8,10,14-15,20-21H,7,9,11H2,1H3,(H,19,23).
What are the key properties of methyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]thiophene-2-carboxylate?
methyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]thiophene-2-carboxylate has a molecular weight of 379.43 g/mol, XLogP of 2.25, 8 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-(phenylmethoxycarbonylamino)butyl]thiophene-2-carboxylate is sourced from PubChem (CID 171888280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).