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

C12H17F2N3O3S — CID 103505674

IUPACmethyl 4-amino-2-(2,2-difluoroethylamino)-5-(propylcarbamoyl)thiophene-3-carboxylate
SMILESCCCNC(=O)c1sc(NCC(F)F)c(C(=O)OC)c1N
InChIInChI=1S/C12H17F2N3O3S/c1-3-4-16-10(18)9-8(15)7(12(19)20-2)11(21-9)17-5-6(13)14/h6,17H,3-5,15H2,1-2H3,(H,16,18)
InChIKeySMGCKRACQBYZRB-UHFFFAOYSA-N
MW321.35 g/mol
LogP1.93
Rot. Bonds7

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

methyl 4-amino-2-(2,2-difluoroethylamino)-5-(propylcarbamoyl)thiophene-3-carboxylate (PubChem CID 103505674) has the molecular formula C12H17F2N3O3S and a molecular weight of 321.35 g/mol. Its IUPAC name is methyl 4-amino-2-(2,2-difluoroethylamino)-5-(propylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-2-(2,2-difluoroethylamino)-5-(propylcarbamoyl)thiophene-3-carboxylate
PubChem CID103505674
Molecular FormulaC12H17F2N3O3S
Molecular Weight321.35 g/mol
Exact Mass321.10
IUPAC Namemethyl 4-amino-2-(2,2-difluoroethylamino)-5-(propylcarbamoyl)thiophene-3-carboxylate
SMILESCCCNC(=O)c1sc(NCC(F)F)c(C(=O)OC)c1N
InChIInChI=1S/C12H17F2N3O3S/c1-3-4-16-10(18)9-8(15)7(12(19)20-2)11(21-9)17-5-6(13)14/h6,17H,3-5,15H2,1-2H3,(H,16,18)
InChIKeySMGCKRACQBYZRB-UHFFFAOYSA-N
XLogP1.93
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-amino-2-(2,2-difluoroethylamino)-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 103505718
3-amino-5-(2,2-difluoroethylamino)-4-propan-2-yloxy-N-propylthiophene-2-carboxamide
CID 103505749
3-amino-5-(2,2-difluoroethylamino)-4-methylsulfanyl-N-propylthiophene-2-carboxamide
CID 103505794
2-O-ethyl 4-O-methyl 3-amino-5-(propylamino)thiophene-2,4-dicarboxylate
CID 103423073
ethyl 3-amino-5-(2,2-difluoroethylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate
CID 103505715
methyl 4-amino-5-(methylcarbamoyl)-2-(2-methylpropylamino)thiophene-3-carboxylate
CID 103423814
3-amino-5-(2-methoxyethylamino)-4-N-methyl-2-N-propylthiophene-2,4-dicarboxamide
CID 103423352
methyl 4-amino-5-(cyclopropylcarbamoyl)-2-(2-methylpropylamino)thiophene-3-carboxylate
CID 103423779
methyl 5-acetyl-4-amino-2-(pentylamino)thiophene-3-carboxylate
CID 103425363
3-amino-2-N-propyl-5-(2,2,2-trifluoroethylamino)thiophene-2,4-dicarboxamide
CID 103425822
3-amino-5-(2-methylpropylamino)-4-propan-2-yloxy-N-propylthiophene-2-carboxamide
CID 103423850
methyl 4-amino-2-(butylamino)-5-(cyclopropylcarbamoyl)thiophene-3-carboxylate
CID 103425212

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-(2,2-difluoroethylamino)-5-(propylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of methyl 4-amino-2-(2,2-difluoroethylamino)-5-(propylcarbamoyl)thiophene-3-carboxylate (CID 103505674) is methyl 4-amino-2-(2,2-difluoroethylamino)-5-(propylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-amino-2-(2,2-difluoroethylamino)-5-(propylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-amino-2-(2,2-difluoroethylamino)-5-(propylcarbamoyl)thiophene-3-carboxylate is CCCNC(=O)c1sc(NCC(F)F)c(C(=O)OC)c1N.
What is the InChIKey of methyl 4-amino-2-(2,2-difluoroethylamino)-5-(propylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is SMGCKRACQBYZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O3S/c1-3-4-16-10(18)9-8(15)7(12(19)20-2)11(21-9)17-5-6(13)14/h6,17H,3-5,15H2,1-2H3,(H,16,18).
What are the key properties of methyl 4-amino-2-(2,2-difluoroethylamino)-5-(propylcarbamoyl)thiophene-3-carboxylate?
methyl 4-amino-2-(2,2-difluoroethylamino)-5-(propylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 321.35 g/mol, XLogP of 1.93, 7 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-(propylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 103505674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).