methyl 4-amino-2-(2,2-difluoroethylamino)-5-(methylcarbamoyl)thiophene-3-carboxylate

C10H13F2N3O3S — CID 103505718

IUPACmethyl 4-amino-2-(2,2-difluoroethylamino)-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCNC(=O)c1sc(NCC(F)F)c(C(=O)OC)c1N
InChIInChI=1S/C10H13F2N3O3S/c1-14-8(16)7-6(13)5(10(17)18-2)9(19-7)15-3-4(11)12/h4,15H,3,13H2,1-2H3,(H,14,16)
InChIKeyWDAIPBMITURGMQ-UHFFFAOYSA-N
MW293.30 g/mol
LogP1.15
Rot. Bonds5

About methyl 4-amino-2-(2,2-difluoroethylamino)-5-(methylcarbamoyl)thiophene-3-carboxylate

methyl 4-amino-2-(2,2-difluoroethylamino)-5-(methylcarbamoyl)thiophene-3-carboxylate (PubChem CID 103505718) has the molecular formula C10H13F2N3O3S and a molecular weight of 293.30 g/mol. Its IUPAC name is methyl 4-amino-2-(2,2-difluoroethylamino)-5-(methylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-2-(2,2-difluoroethylamino)-5-(methylcarbamoyl)thiophene-3-carboxylate
PubChem CID103505718
Molecular FormulaC10H13F2N3O3S
Molecular Weight293.30 g/mol
Exact Mass293.06
IUPAC Namemethyl 4-amino-2-(2,2-difluoroethylamino)-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCNC(=O)c1sc(NCC(F)F)c(C(=O)OC)c1N
InChIInChI=1S/C10H13F2N3O3S/c1-14-8(16)7-6(13)5(10(17)18-2)9(19-7)15-3-4(11)12/h4,15H,3,13H2,1-2H3,(H,14,16)
InChIKeyWDAIPBMITURGMQ-UHFFFAOYSA-N
XLogP1.15
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-amino-5-(methylcarbamoyl)-2-(2-methylpropylamino)thiophene-3-carboxylate
CID 103423814
methyl 4-amino-2-(2,2-difluoroethylamino)-5-(propylcarbamoyl)thiophene-3-carboxylate
CID 103505674
ethyl 3-amino-5-(2,2-difluoroethylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate
CID 103505715
methyl 4-amino-5-(methylcarbamoyl)-2-(2-methylprop-2-enylamino)thiophene-3-carboxylate
CID 103507353
4-amino-2-(2,2-difluoroethylamino)-N-methyl-5-(2-methylpropanoyl)thiophene-3-carboxamide
CID 103505734
3-amino-5-(2,2-difluoroethylamino)-N-methyl-4-propan-2-yloxythiophene-2-carboxamide
CID 103505782
methyl 4-amino-2-(1-methoxypropan-2-ylamino)-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 103425071
methyl 4-amino-5-(cyclopropylcarbamoyl)-2-(2-methylpropylamino)thiophene-3-carboxylate
CID 103423779
methyl 3-amino-5-(2,2-difluoroethylamino)-4-propan-2-yloxythiophene-2-carboxylate
CID 103505710
methyl 4-amino-2-(dimethylamino)-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 103420209
ethyl 4-amino-2-(2-methoxyethylamino)-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 103423373
methyl 3-amino-5-(2,2-difluoroethylamino)-1,2-thiazole-4-carboxylate
CID 103383670

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-(2,2-difluoroethylamino)-5-(methylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of methyl 4-amino-2-(2,2-difluoroethylamino)-5-(methylcarbamoyl)thiophene-3-carboxylate (CID 103505718) is methyl 4-amino-2-(2,2-difluoroethylamino)-5-(methylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-amino-2-(2,2-difluoroethylamino)-5-(methylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-amino-2-(2,2-difluoroethylamino)-5-(methylcarbamoyl)thiophene-3-carboxylate is CNC(=O)c1sc(NCC(F)F)c(C(=O)OC)c1N.
What is the InChIKey of methyl 4-amino-2-(2,2-difluoroethylamino)-5-(methylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is WDAIPBMITURGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2N3O3S/c1-14-8(16)7-6(13)5(10(17)18-2)9(19-7)15-3-4(11)12/h4,15H,3,13H2,1-2H3,(H,14,16).
What are the key properties of methyl 4-amino-2-(2,2-difluoroethylamino)-5-(methylcarbamoyl)thiophene-3-carboxylate?
methyl 4-amino-2-(2,2-difluoroethylamino)-5-(methylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 293.30 g/mol, XLogP of 1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-(2,2-difluoroethylamino)-5-(methylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 103505718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).