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

C15H24N2O2S — CID 103420077

IUPACmethyl 3-amino-4-cyclopropyl-5-(hexylamino)thiophene-2-carboxylate
SMILESCCCCCCNc1sc(C(=O)OC)c(N)c1C1CC1
InChIInChI=1S/C15H24N2O2S/c1-3-4-5-6-9-17-14-11(10-7-8-10)12(16)13(20-14)15(18)19-2/h10,17H,3-9,16H2,1-2H3
InChIKeyWIDKSNXXYFWJOB-UHFFFAOYSA-N
MW296.44 g/mol
LogP3.99
Rot. Bonds8

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

methyl 3-amino-4-cyclopropyl-5-(hexylamino)thiophene-2-carboxylate (PubChem CID 103420077) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is methyl 3-amino-4-cyclopropyl-5-(hexylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyclopropyl-5-(hexylamino)thiophene-2-carboxylate
PubChem CID103420077
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Namemethyl 3-amino-4-cyclopropyl-5-(hexylamino)thiophene-2-carboxylate
SMILESCCCCCCNc1sc(C(=O)OC)c(N)c1C1CC1
InChIInChI=1S/C15H24N2O2S/c1-3-4-5-6-9-17-14-11(10-7-8-10)12(16)13(20-14)15(18)19-2/h10,17H,3-9,16H2,1-2H3
InChIKeyWIDKSNXXYFWJOB-UHFFFAOYSA-N
XLogP3.99
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-amino-4-cyclopropyl-5-(hexylamino)thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-amino-4-cyclopropyl-5-(pentylamino)thiophene-2-carboxylate
CID 103425371
[3-amino-4-cyclopropyl-5-(hexylamino)thiophen-2-yl]-cyclopropylmethanone
CID 103420087
methyl 3-amino-4-cyclopropyl-5-[3-(dimethylamino)propylamino]thiophene-2-carboxylate
CID 103426194
methyl 3-amino-4-carbamoyl-5-(hexylamino)thiophene-2-carboxylate
CID 103420099
1-[3-amino-4-cyclopropyl-5-(2-methoxyethylamino)thiophen-2-yl]propan-1-one
CID 103423349
3-amino-4-cyclopropyl-N-ethyl-5-(propylamino)thiophene-2-carboxamide
CID 103423180
methyl 3-amino-4-ethylsulfonyl-5-(pentylamino)thiophene-2-carboxylate
CID 103425454
methyl 5-acetyl-4-amino-2-(pentylamino)thiophene-3-carboxylate
CID 103425363
1-[3-amino-4-cyclopropyl-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]propan-1-one
CID 103505948
methyl 4-amino-2-(butylamino)-5-(cyclopropylcarbamoyl)thiophene-3-carboxylate
CID 103425212
methyl 3-amino-4-cyclopropyl-5-[2-(1,2,4-oxadiazol-3-yl)ethylamino]thiophene-2-carboxylate
CID 106413091
methyl 3-amino-5-(butylamino)-4-propan-2-yloxythiophene-2-carboxylate
CID 103425198

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyclopropyl-5-(hexylamino)thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyclopropyl-5-(hexylamino)thiophene-2-carboxylate (CID 103420077) is methyl 3-amino-4-cyclopropyl-5-(hexylamino)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyclopropyl-5-(hexylamino)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyclopropyl-5-(hexylamino)thiophene-2-carboxylate is CCCCCCNc1sc(C(=O)OC)c(N)c1C1CC1.
What is the InChIKey of methyl 3-amino-4-cyclopropyl-5-(hexylamino)thiophene-2-carboxylate?
The InChIKey is WIDKSNXXYFWJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-3-4-5-6-9-17-14-11(10-7-8-10)12(16)13(20-14)15(18)19-2/h10,17H,3-9,16H2,1-2H3.
What are the key properties of methyl 3-amino-4-cyclopropyl-5-(hexylamino)thiophene-2-carboxylate?
methyl 3-amino-4-cyclopropyl-5-(hexylamino)thiophene-2-carboxylate has a molecular weight of 296.44 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyclopropyl-5-(hexylamino)thiophene-2-carboxylate is sourced from PubChem (CID 103420077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).