methyl 3-[[2-(2,3-dihydroxypropylsulfanyl)acetyl]amino]thiophene-2-carboxylate

C11H15NO5S2 — CID 79682764

IUPACmethyl 3-[[2-(2,3-dihydroxypropylsulfanyl)acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CSCC(O)CO
InChIInChI=1S/C11H15NO5S2/c1-17-11(16)10-8(2-3-19-10)12-9(15)6-18-5-7(14)4-13/h2-3,7,13-14H,4-6H2,1H3,(H,12,15)
InChIKeyBEJZVPXACBDXPA-UHFFFAOYSA-N
MW305.38 g/mol
LogP0.56
Rot. Bonds7

About methyl 3-[[2-(2,3-dihydroxypropylsulfanyl)acetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-(2,3-dihydroxypropylsulfanyl)acetyl]amino]thiophene-2-carboxylate (PubChem CID 79682764) has the molecular formula C11H15NO5S2 and a molecular weight of 305.38 g/mol. Its IUPAC name is methyl 3-[[2-(2,3-dihydroxypropylsulfanyl)acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(2,3-dihydroxypropylsulfanyl)acetyl]amino]thiophene-2-carboxylate
PubChem CID79682764
Molecular FormulaC11H15NO5S2
Molecular Weight305.38 g/mol
Exact Mass305.04
IUPAC Namemethyl 3-[[2-(2,3-dihydroxypropylsulfanyl)acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CSCC(O)CO
InChIInChI=1S/C11H15NO5S2/c1-17-11(16)10-8(2-3-19-10)12-9(15)6-18-5-7(14)4-13/h2-3,7,13-14H,4-6H2,1H3,(H,12,15)
InChIKeyBEJZVPXACBDXPA-UHFFFAOYSA-N
XLogP0.56
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[2-(2,3-dihydroxypropylsulfanyl)acetyl]amino]thiophene-2-carboxylate with MolForge

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Related Compounds

(2R)-2-amino-3-[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 61141784
methyl 3-[[2-(1-hydroxypropan-2-ylsulfanyl)acetyl]amino]thiophene-2-carboxylate
CID 113244571
methyl 3-[[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]amino]thiophene-2-carboxylate
CID 103706057
methyl 3-[(2-butylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 43409254
methyl 3-[[2-(4-aminophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate
CID 25116305
methyl 3-[[2-(2,3-dichlorophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate
CID 3288681
methyl 3-(3-bromopropanoylamino)thiophene-2-carboxylate
CID 69190095
methyl 3-[[2-(propylamino)acetyl]amino]thiophene-2-carboxylate
CID 60703502
methyl 3-(3-methylpentanoylamino)thiophene-2-carboxylate
CID 114875732
methyl 3-[[2-[2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate
CID 3707936
methyl 3-[[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
CID 11837292
methyl 3-[(2-cyanoacetyl)amino]thiophene-2-carboxylate
CID 5178717

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2,3-dihydroxypropylsulfanyl)acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-(2,3-dihydroxypropylsulfanyl)acetyl]amino]thiophene-2-carboxylate (CID 79682764) is methyl 3-[[2-(2,3-dihydroxypropylsulfanyl)acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(2,3-dihydroxypropylsulfanyl)acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(2,3-dihydroxypropylsulfanyl)acetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CSCC(O)CO.
What is the InChIKey of methyl 3-[[2-(2,3-dihydroxypropylsulfanyl)acetyl]amino]thiophene-2-carboxylate?
The InChIKey is BEJZVPXACBDXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5S2/c1-17-11(16)10-8(2-3-19-10)12-9(15)6-18-5-7(14)4-13/h2-3,7,13-14H,4-6H2,1H3,(H,12,15).
What are the key properties of methyl 3-[[2-(2,3-dihydroxypropylsulfanyl)acetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-(2,3-dihydroxypropylsulfanyl)acetyl]amino]thiophene-2-carboxylate has a molecular weight of 305.38 g/mol, XLogP of 0.56, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2,3-dihydroxypropylsulfanyl)acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 79682764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).