methyl 3-amino-5-(1-methoxypropan-2-ylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate

C12H19N3O4S — CID 103425033

IUPACmethyl 3-amino-5-(1-methoxypropan-2-ylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate
SMILESCNC(=O)c1c(NC(C)COC)sc(C(=O)OC)c1N
InChIInChI=1S/C12H19N3O4S/c1-6(5-18-3)15-11-7(10(16)14-2)8(13)9(20-11)12(17)19-4/h6,15H,5,13H2,1-4H3,(H,14,16)
InChIKeyKVWJLIBXELUGNI-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.92
Rot. Bonds6

About methyl 3-amino-5-(1-methoxypropan-2-ylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate

methyl 3-amino-5-(1-methoxypropan-2-ylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate (PubChem CID 103425033) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is methyl 3-amino-5-(1-methoxypropan-2-ylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(1-methoxypropan-2-ylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate
PubChem CID103425033
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Namemethyl 3-amino-5-(1-methoxypropan-2-ylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate
SMILESCNC(=O)c1c(NC(C)COC)sc(C(=O)OC)c1N
InChIInChI=1S/C12H19N3O4S/c1-6(5-18-3)15-11-7(10(16)14-2)8(13)9(20-11)12(17)19-4/h6,15H,5,13H2,1-4H3,(H,14,16)
InChIKeyKVWJLIBXELUGNI-UHFFFAOYSA-N
XLogP0.92
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-amino-2-(1-methoxypropan-2-ylamino)-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 103425071
methyl 3-amino-4-carbamoyl-5-(1-methoxypropan-2-ylamino)thiophene-2-carboxylate
CID 103425075
methyl 3-amino-4-(methylcarbamoyl)-5-(pentan-3-ylamino)thiophene-2-carboxylate
CID 103424038
methyl 3-amino-5-(1-methoxypropan-2-ylamino)-4-propan-2-yloxythiophene-2-carboxylate
CID 103425026
methyl 3-amino-5-(1-methoxypropan-2-ylamino)-4-methylsulfonylthiophene-2-carboxylate
CID 103425062
5-acetyl-4-amino-2-(1-methoxybutan-2-ylamino)-N-methylthiophene-3-carboxamide
CID 103508226
3-amino-2-N,4-N-dimethyl-5-(3-methylbutan-2-ylamino)thiophene-2,4-dicarboxamide
CID 103426938
ethyl 3-amino-4-methoxy-5-(1-methoxypropan-2-ylamino)thiophene-2-carboxylate
CID 103425032
1-[3-amino-5-(1-methoxypropan-2-ylamino)-4-propan-2-yloxythiophen-2-yl]ethanone
CID 103425025
methyl 4-amino-5-(methylcarbamoyl)-2-(2-methylpropylamino)thiophene-3-carboxylate
CID 103423814
3-amino-5-(butan-2-ylamino)-4-N-methyl-2-N-prop-2-enylthiophene-2,4-dicarboxamide
CID 103423511
4-amino-5-cyano-2-(1-methoxybutan-2-ylamino)-N-methylthiophene-3-carboxamide
CID 103508217

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(1-methoxypropan-2-ylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-(1-methoxypropan-2-ylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate (CID 103425033) is methyl 3-amino-5-(1-methoxypropan-2-ylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(1-methoxypropan-2-ylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-(1-methoxypropan-2-ylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate is CNC(=O)c1c(NC(C)COC)sc(C(=O)OC)c1N.
What is the InChIKey of methyl 3-amino-5-(1-methoxypropan-2-ylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate?
The InChIKey is KVWJLIBXELUGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-6(5-18-3)15-11-7(10(16)14-2)8(13)9(20-11)12(17)19-4/h6,15H,5,13H2,1-4H3,(H,14,16).
What are the key properties of methyl 3-amino-5-(1-methoxypropan-2-ylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate?
methyl 3-amino-5-(1-methoxypropan-2-ylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate has a molecular weight of 301.37 g/mol, XLogP of 0.92, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(1-methoxypropan-2-ylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate is sourced from PubChem (CID 103425033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).