methyl 3-amino-5-(butylamino)-4-methylsulfonylthiophene-2-carboxylate

C11H18N2O4S2 — CID 103425238

IUPACmethyl 3-amino-5-(butylamino)-4-methylsulfonylthiophene-2-carboxylate
SMILESCCCCNc1sc(C(=O)OC)c(N)c1S(C)(=O)=O
InChIInChI=1S/C11H18N2O4S2/c1-4-5-6-13-10-9(19(3,15)16)7(12)8(18-10)11(14)17-2/h13H,4-6,12H2,1-3H3
InChIKeyJXJXKYXOZUGQBE-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.73
Rot. Bonds6

About methyl 3-amino-5-(butylamino)-4-methylsulfonylthiophene-2-carboxylate

methyl 3-amino-5-(butylamino)-4-methylsulfonylthiophene-2-carboxylate (PubChem CID 103425238) has the molecular formula C11H18N2O4S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is methyl 3-amino-5-(butylamino)-4-methylsulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(butylamino)-4-methylsulfonylthiophene-2-carboxylate
PubChem CID103425238
Molecular FormulaC11H18N2O4S2
Molecular Weight306.41 g/mol
Exact Mass306.07
IUPAC Namemethyl 3-amino-5-(butylamino)-4-methylsulfonylthiophene-2-carboxylate
SMILESCCCCNc1sc(C(=O)OC)c(N)c1S(C)(=O)=O
InChIInChI=1S/C11H18N2O4S2/c1-4-5-6-13-10-9(19(3,15)16)7(12)8(18-10)11(14)17-2/h13H,4-6,12H2,1-3H3
InChIKeyJXJXKYXOZUGQBE-UHFFFAOYSA-N
XLogP1.73
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-amino-5-(butylamino)-4-methylsulfonylthiophen-2-yl]propan-1-one
CID 103425192
methyl 3-amino-4-ethylsulfonyl-5-(pentylamino)thiophene-2-carboxylate
CID 103425454
3-amino-5-(hexylamino)-4-methylsulfonylthiophene-2-carboxamide
CID 103420091
3-amino-4-methylsulfonyl-N-propyl-5-(propylamino)thiophene-2-carboxamide
CID 103423168
3-amino-5-(3-methoxypropylamino)-N,N-dimethyl-4-methylsulfonylthiophene-2-carboxamide
CID 103427044
methyl 3-amino-5-(butylamino)-4-propan-2-yloxythiophene-2-carboxylate
CID 103425198
ethyl 3-amino-5-(3-methylbutylamino)-4-methylsulfonylthiophene-2-carboxylate
CID 103425653
3-amino-5-(2-ethoxyethylamino)-4-methylsulfonylthiophene-2-carboxamide
CID 103428586
ethyl 3-amino-4-methylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carboxylate
CID 103425844
methyl 3-amino-4-carbamoyl-5-(hexylamino)thiophene-2-carboxylate
CID 103420099
methyl 3-amino-5-(1-methoxypropan-2-ylamino)-4-methylsulfonylthiophene-2-carboxylate
CID 103425062
methyl 4-amino-2-(butylamino)-5-(cyclopropylcarbamoyl)thiophene-3-carboxylate
CID 103425212

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(butylamino)-4-methylsulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-(butylamino)-4-methylsulfonylthiophene-2-carboxylate (CID 103425238) is methyl 3-amino-5-(butylamino)-4-methylsulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(butylamino)-4-methylsulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-(butylamino)-4-methylsulfonylthiophene-2-carboxylate is CCCCNc1sc(C(=O)OC)c(N)c1S(C)(=O)=O.
What is the InChIKey of methyl 3-amino-5-(butylamino)-4-methylsulfonylthiophene-2-carboxylate?
The InChIKey is JXJXKYXOZUGQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S2/c1-4-5-6-13-10-9(19(3,15)16)7(12)8(18-10)11(14)17-2/h13H,4-6,12H2,1-3H3.
What are the key properties of methyl 3-amino-5-(butylamino)-4-methylsulfonylthiophene-2-carboxylate?
methyl 3-amino-5-(butylamino)-4-methylsulfonylthiophene-2-carboxylate has a molecular weight of 306.41 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(butylamino)-4-methylsulfonylthiophene-2-carboxylate is sourced from PubChem (CID 103425238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).