methyl 3-amino-4-carbamoyl-5-(hexylamino)thiophene-2-carboxylate

C13H21N3O3S — CID 103420099

IUPACmethyl 3-amino-4-carbamoyl-5-(hexylamino)thiophene-2-carboxylate
SMILESCCCCCCNc1sc(C(=O)OC)c(N)c1C(N)=O
InChIInChI=1S/C13H21N3O3S/c1-3-4-5-6-7-16-12-8(11(15)17)9(14)10(20-12)13(18)19-2/h16H,3-7,14H2,1-2H3,(H2,15,17)
InChIKeyOBOQQYNEKCLNHR-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.21
Rot. Bonds8

About methyl 3-amino-4-carbamoyl-5-(hexylamino)thiophene-2-carboxylate

methyl 3-amino-4-carbamoyl-5-(hexylamino)thiophene-2-carboxylate (PubChem CID 103420099) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is methyl 3-amino-4-carbamoyl-5-(hexylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-carbamoyl-5-(hexylamino)thiophene-2-carboxylate
PubChem CID103420099
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Namemethyl 3-amino-4-carbamoyl-5-(hexylamino)thiophene-2-carboxylate
SMILESCCCCCCNc1sc(C(=O)OC)c(N)c1C(N)=O
InChIInChI=1S/C13H21N3O3S/c1-3-4-5-6-7-16-12-8(11(15)17)9(14)10(20-12)13(18)19-2/h16H,3-7,14H2,1-2H3,(H2,15,17)
InChIKeyOBOQQYNEKCLNHR-UHFFFAOYSA-N
XLogP2.21
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-5-(butylamino)-4-carbamoylthiophene-2-carboxylate
CID 103425254
methyl 5-acetyl-4-amino-2-(pentylamino)thiophene-3-carboxylate
CID 103425363
methyl 3-amino-4-carbamoyl-5-[2-(dimethylamino)ethylamino]thiophene-2-carboxylate
CID 103424350
methyl 3-amino-4-cyclopropyl-5-(hexylamino)thiophene-2-carboxylate
CID 103420077
methyl 3-amino-4-ethylsulfonyl-5-(pentylamino)thiophene-2-carboxylate
CID 103425454
methyl 3-amino-4-carbamoyl-5-(methylamino)thiophene-2-carboxylate
CID 103424219
methyl 4-amino-2-(butylamino)-5-(cyclopropylcarbamoyl)thiophene-3-carboxylate
CID 103425212
3-amino-5-(hexylamino)-4-propan-2-yloxythiophene-2-carboxamide
CID 103420117
2-O-ethyl 4-O-methyl 3-amino-5-(propylamino)thiophene-2,4-dicarboxylate
CID 103423073
methyl 3-amino-5-(butylamino)-4-propan-2-yloxythiophene-2-carboxylate
CID 103425198
methyl 3-amino-5-(butylamino)-4-methylsulfonylthiophene-2-carboxylate
CID 103425238
3-amino-5-(hexylamino)-4-methylsulfonylthiophene-2-carboxamide
CID 103420091

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-carbamoyl-5-(hexylamino)thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4-carbamoyl-5-(hexylamino)thiophene-2-carboxylate (CID 103420099) is methyl 3-amino-4-carbamoyl-5-(hexylamino)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-carbamoyl-5-(hexylamino)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-carbamoyl-5-(hexylamino)thiophene-2-carboxylate is CCCCCCNc1sc(C(=O)OC)c(N)c1C(N)=O.
What is the InChIKey of methyl 3-amino-4-carbamoyl-5-(hexylamino)thiophene-2-carboxylate?
The InChIKey is OBOQQYNEKCLNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-3-4-5-6-7-16-12-8(11(15)17)9(14)10(20-12)13(18)19-2/h16H,3-7,14H2,1-2H3,(H2,15,17).
What are the key properties of methyl 3-amino-4-carbamoyl-5-(hexylamino)thiophene-2-carboxylate?
methyl 3-amino-4-carbamoyl-5-(hexylamino)thiophene-2-carboxylate has a molecular weight of 299.40 g/mol, XLogP of 2.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-carbamoyl-5-(hexylamino)thiophene-2-carboxylate is sourced from PubChem (CID 103420099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).