[4,5-bis(methoxycarbonyl)-2-methylthiophen-3-yl]azanium

C9H12NO4S+ — CID 58022290

IUPAC[4,5-bis(methoxycarbonyl)-2-methylthiophen-3-yl]azanium
SMILESCOC(=O)c1sc(C)c([NH3+])c1C(=O)OC
InChIInChI=1S/C9H11NO4S/c1-4-6(10)5(8(11)13-2)7(15-4)9(12)14-3/h10H2,1-3H3/p+1
InChIKeyGUCQCGOEJUBZOG-UHFFFAOYSA-O
MW230.26 g/mol
LogP0.50
Rot. Bonds2

About [4,5-bis(methoxycarbonyl)-2-methylthiophen-3-yl]azanium

[4,5-bis(methoxycarbonyl)-2-methylthiophen-3-yl]azanium (PubChem CID 58022290) has the molecular formula C9H12NO4S+ and a molecular weight of 230.26 g/mol. Its IUPAC name is [4,5-bis(methoxycarbonyl)-2-methylthiophen-3-yl]azanium.

Molecular Properties

Compound Name[4,5-bis(methoxycarbonyl)-2-methylthiophen-3-yl]azanium
PubChem CID58022290
Molecular FormulaC9H12NO4S+
Molecular Weight230.26 g/mol
Exact Mass230.05
IUPAC Name[4,5-bis(methoxycarbonyl)-2-methylthiophen-3-yl]azanium
SMILESCOC(=O)c1sc(C)c([NH3+])c1C(=O)OC
InChIInChI=1S/C9H11NO4S/c1-4-6(10)5(8(11)13-2)7(15-4)9(12)14-3/h10H2,1-3H3/p+1
InChIKeyGUCQCGOEJUBZOG-UHFFFAOYSA-O
XLogP0.50
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-methoxy-4,5-dimethylthiophene-2-carboxylate
CID 14154178
dimethyl 3-amino-5-(cyclopentylamino)thiophene-2,4-dicarboxylate
CID 103423919
trimethyl 4,5,6-trimethylbenzene-1,2,3-tricarboxylate
CID 58142568
methyl 2-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 90396396
methyl 4-acetyl-5-amino-3-methylthiophene-2-carboxylate
CID 65354883
methyl 2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 59887387
2-methoxycarbonyl-3,6-dimethylbenzoic acid
CID 103845883
dimethyl 2,5-dimethylfuran-3,4-dicarboxylate
CID 12706089
dimethyl 3,6-dimethylpyridazine-4,5-dicarboxylate
CID 10878792
methyl 4-isothiocyanato-2,5-dimethylthiophene-3-carboxylate
CID 23259578
methyl 3-amino-4-(4-methoxyphenyl)-5-methylthiophene-2-carboxylate
CID 83971393
methyl 5-methoxy-2-sulfanylidene-1,3-oxathiole-4-carboxylate
CID 14361592

Frequently Asked Questions

What is the IUPAC name of [4,5-bis(methoxycarbonyl)-2-methylthiophen-3-yl]azanium?
The IUPAC name of [4,5-bis(methoxycarbonyl)-2-methylthiophen-3-yl]azanium (CID 58022290) is [4,5-bis(methoxycarbonyl)-2-methylthiophen-3-yl]azanium.
What is the SMILES notation for [4,5-bis(methoxycarbonyl)-2-methylthiophen-3-yl]azanium?
The canonical SMILES for [4,5-bis(methoxycarbonyl)-2-methylthiophen-3-yl]azanium is COC(=O)c1sc(C)c([NH3+])c1C(=O)OC.
What is the InChIKey of [4,5-bis(methoxycarbonyl)-2-methylthiophen-3-yl]azanium?
The InChIKey is GUCQCGOEJUBZOG-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H11NO4S/c1-4-6(10)5(8(11)13-2)7(15-4)9(12)14-3/h10H2,1-3H3/p+1.
What are the key properties of [4,5-bis(methoxycarbonyl)-2-methylthiophen-3-yl]azanium?
[4,5-bis(methoxycarbonyl)-2-methylthiophen-3-yl]azanium has a molecular weight of 230.26 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-bis(methoxycarbonyl)-2-methylthiophen-3-yl]azanium is sourced from PubChem (CID 58022290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).