1,3-diaminopropan-2-yl thiophene-2-carboxylate

C8H12N2O2S — CID 139769696

IUPAC1,3-diaminopropan-2-yl thiophene-2-carboxylate
SMILESNCC(CN)OC(=O)c1cccs1
InChIInChI=1S/C8H12N2O2S/c9-4-6(5-10)12-8(11)7-2-1-3-13-7/h1-3,6H,4-5,9-10H2
InChIKeyIJDLTGPZHKQGMQ-UHFFFAOYSA-N
MW200.26 g/mol
LogP0.19
Rot. Bonds4

About 1,3-diaminopropan-2-yl thiophene-2-carboxylate

1,3-diaminopropan-2-yl thiophene-2-carboxylate (PubChem CID 139769696) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 1,3-diaminopropan-2-yl thiophene-2-carboxylate.

Molecular Properties

Compound Name1,3-diaminopropan-2-yl thiophene-2-carboxylate
PubChem CID139769696
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name1,3-diaminopropan-2-yl thiophene-2-carboxylate
SMILESNCC(CN)OC(=O)c1cccs1
InChIInChI=1S/C8H12N2O2S/c9-4-6(5-10)12-8(11)7-2-1-3-13-7/h1-3,6H,4-5,9-10H2
InChIKeyIJDLTGPZHKQGMQ-UHFFFAOYSA-N
XLogP0.19
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1,3-diaminopropan-2-yl 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

1-aminopropan-2-yl thiophene-2-carboxylate
CID 175287982
aminomethyl thiophene-2-carboxylate
CID 142796710
2-sulfanylethyl thiophene-2-carboxylate
CID 175040305
2-(2-methoxyethoxy)ethyl thiophene-2-carboxylate
CID 174814348
3-(thiophene-2-carbonyloxy)propanoic acid
CID 138555972
2,3-dichloropropyl thiophene-2-carboxylate
CID 102162681
[4-(thiophene-2-carbonyloxy)phenyl] thiophene-2-carboxylate
CID 811680
5-oxooctan-4-yl thiophene-2-carboxylate
CID 86024125
(2-oxo-1-phenylpropyl) thiophene-2-carboxylate
CID 134968020
ethoxycarbonyl thiophene-2-carboxylate
CID 174341165
[(1S)-2-oxo-1,2-diphenylethyl] thiophene-2-carboxylate
CID 849635
4-cyanobutyl thiophene-2-carboxylate
CID 132538634

Frequently Asked Questions

What is the IUPAC name of 1,3-diaminopropan-2-yl thiophene-2-carboxylate?
The IUPAC name of 1,3-diaminopropan-2-yl thiophene-2-carboxylate (CID 139769696) is 1,3-diaminopropan-2-yl thiophene-2-carboxylate.
What is the SMILES notation for 1,3-diaminopropan-2-yl thiophene-2-carboxylate?
The canonical SMILES for 1,3-diaminopropan-2-yl thiophene-2-carboxylate is NCC(CN)OC(=O)c1cccs1.
What is the InChIKey of 1,3-diaminopropan-2-yl thiophene-2-carboxylate?
The InChIKey is IJDLTGPZHKQGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c9-4-6(5-10)12-8(11)7-2-1-3-13-7/h1-3,6H,4-5,9-10H2.
What are the key properties of 1,3-diaminopropan-2-yl thiophene-2-carboxylate?
1,3-diaminopropan-2-yl thiophene-2-carboxylate has a molecular weight of 200.26 g/mol, XLogP of 0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diaminopropan-2-yl thiophene-2-carboxylate is sourced from PubChem (CID 139769696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).