methyl 3-amino-4-(methylcarbamoyl)-5-(pentan-3-ylamino)thiophene-2-carboxylate

C13H21N3O3S — CID 103424038

IUPACmethyl 3-amino-4-(methylcarbamoyl)-5-(pentan-3-ylamino)thiophene-2-carboxylate
SMILESCCC(CC)Nc1sc(C(=O)OC)c(N)c1C(=O)NC
InChIInChI=1S/C13H21N3O3S/c1-5-7(6-2)16-12-8(11(17)15-3)9(14)10(20-12)13(18)19-4/h7,16H,5-6,14H2,1-4H3,(H,15,17)
InChIKeyOXSOKMRVDOGLMH-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.08
Rot. Bonds6

About methyl 3-amino-4-(methylcarbamoyl)-5-(pentan-3-ylamino)thiophene-2-carboxylate

methyl 3-amino-4-(methylcarbamoyl)-5-(pentan-3-ylamino)thiophene-2-carboxylate (PubChem CID 103424038) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is methyl 3-amino-4-(methylcarbamoyl)-5-(pentan-3-ylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-(methylcarbamoyl)-5-(pentan-3-ylamino)thiophene-2-carboxylate
PubChem CID103424038
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Namemethyl 3-amino-4-(methylcarbamoyl)-5-(pentan-3-ylamino)thiophene-2-carboxylate
SMILESCCC(CC)Nc1sc(C(=O)OC)c(N)c1C(=O)NC
InChIInChI=1S/C13H21N3O3S/c1-5-7(6-2)16-12-8(11(17)15-3)9(14)10(20-12)13(18)19-4/h7,16H,5-6,14H2,1-4H3,(H,15,17)
InChIKeyOXSOKMRVDOGLMH-UHFFFAOYSA-N
XLogP2.08
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-acetyl-4-amino-2-(1-methoxybutan-2-ylamino)-N-methylthiophene-3-carboxamide
CID 103508226
methyl 3-amino-5-(1-methoxypropan-2-ylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate
CID 103425033
4-amino-5-cyano-2-(1-methoxybutan-2-ylamino)-N-methylthiophene-3-carboxamide
CID 103508217
ethyl 4-amino-2-(pentan-3-ylamino)-5-propanoylthiophene-3-carboxylate
CID 103424125
methyl 4-amino-2-(1-methoxypropan-2-ylamino)-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 103425071
3-amino-2-N,4-N-dimethyl-5-(3-methylbutan-2-ylamino)thiophene-2,4-dicarboxamide
CID 103426938
methyl 3-amino-5-[ethyl(methyl)amino]-4-(methylcarbamoyl)thiophene-2-carboxylate
CID 103420870
ethyl 3-amino-4-methoxy-5-(pentan-3-ylamino)thiophene-2-carboxylate
CID 103424037
ethyl 3-amino-5-(2,2-difluoroethylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate
CID 103505715
ethyl 4-amino-2-(3-methylbutan-2-ylamino)-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 103426878
1-[3-amino-4-methoxy-5-(pentan-3-ylamino)thiophen-2-yl]ethanone
CID 103424099
3-amino-5-(1-methoxybutan-2-ylamino)-N-methyl-4-methylsulfonylthiophene-2-carboxamide
CID 103508194

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(methylcarbamoyl)-5-(pentan-3-ylamino)thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4-(methylcarbamoyl)-5-(pentan-3-ylamino)thiophene-2-carboxylate (CID 103424038) is methyl 3-amino-4-(methylcarbamoyl)-5-(pentan-3-ylamino)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-(methylcarbamoyl)-5-(pentan-3-ylamino)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-(methylcarbamoyl)-5-(pentan-3-ylamino)thiophene-2-carboxylate is CCC(CC)Nc1sc(C(=O)OC)c(N)c1C(=O)NC.
What is the InChIKey of methyl 3-amino-4-(methylcarbamoyl)-5-(pentan-3-ylamino)thiophene-2-carboxylate?
The InChIKey is OXSOKMRVDOGLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-5-7(6-2)16-12-8(11(17)15-3)9(14)10(20-12)13(18)19-4/h7,16H,5-6,14H2,1-4H3,(H,15,17).
What are the key properties of methyl 3-amino-4-(methylcarbamoyl)-5-(pentan-3-ylamino)thiophene-2-carboxylate?
methyl 3-amino-4-(methylcarbamoyl)-5-(pentan-3-ylamino)thiophene-2-carboxylate has a molecular weight of 299.40 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(methylcarbamoyl)-5-(pentan-3-ylamino)thiophene-2-carboxylate is sourced from PubChem (CID 103424038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).