methyl 5-[(2,5-dichlorothiophen-3-yl)-(propylamino)methyl]furan-2-carboxylate

C14H15Cl2NO3S — CID 107961236

IUPACmethyl 5-[(2,5-dichlorothiophen-3-yl)-(propylamino)methyl]furan-2-carboxylate
SMILESCCCNC(c1ccc(C(=O)OC)o1)c1cc(Cl)sc1Cl
InChIInChI=1S/C14H15Cl2NO3S/c1-3-6-17-12(8-7-11(15)21-13(8)16)9-4-5-10(20-9)14(18)19-2/h4-5,7,12,17H,3,6H2,1-2H3
InChIKeyNDHXPBCQTTZVHE-UHFFFAOYSA-N
MW348.25 g/mol
LogP4.52
Rot. Bonds6

About methyl 5-[(2,5-dichlorothiophen-3-yl)-(propylamino)methyl]furan-2-carboxylate

methyl 5-[(2,5-dichlorothiophen-3-yl)-(propylamino)methyl]furan-2-carboxylate (PubChem CID 107961236) has the molecular formula C14H15Cl2NO3S and a molecular weight of 348.25 g/mol. Its IUPAC name is methyl 5-[(2,5-dichlorothiophen-3-yl)-(propylamino)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2,5-dichlorothiophen-3-yl)-(propylamino)methyl]furan-2-carboxylate
PubChem CID107961236
Molecular FormulaC14H15Cl2NO3S
Molecular Weight348.25 g/mol
Exact Mass347.01
IUPAC Namemethyl 5-[(2,5-dichlorothiophen-3-yl)-(propylamino)methyl]furan-2-carboxylate
SMILESCCCNC(c1ccc(C(=O)OC)o1)c1cc(Cl)sc1Cl
InChIInChI=1S/C14H15Cl2NO3S/c1-3-6-17-12(8-7-11(15)21-13(8)16)9-4-5-10(20-9)14(18)19-2/h4-5,7,12,17H,3,6H2,1-2H3
InChIKeyNDHXPBCQTTZVHE-UHFFFAOYSA-N
XLogP4.52
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.25
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-[(2,5-dichlorothiophen-3-yl)-(propylamino)methyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 5-[(5-methylfuran-3-yl)-(propylamino)methyl]furan-2-carboxylate
CID 114820388
N-[(2,5-dichlorothiophen-3-yl)-(3-ethylphenyl)methyl]propan-1-amine
CID 107968804
N-[(3,5-dichlorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine
CID 43497805
N-[(2,5-dichlorothiophen-3-yl)-(2-methylphenyl)methyl]propan-1-amine
CID 43497806
N-[(2,5-dichlorothiophen-3-yl)-pyridin-4-ylmethyl]propan-1-amine
CID 43497750
N-[(2,5-dichlorothiophen-3-yl)-(5-methylfuran-3-yl)methyl]propan-1-amine
CID 114820113
N-[1-(2,5-dichlorothiophen-3-yl)ethyl]propan-1-amine
CID 43497740
methyl 5-[2-methylsulfonyl-1-(propylamino)propyl]furan-2-carboxylate
CID 104519069
N-[(2,5-dichlorothiophen-3-yl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine
CID 107968268
N-[(4-bromothiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine
CID 107968705
N-[(5-bromothiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine
CID 114021153
methyl 5-[(2,2-dimethylcyclopropyl)-(propylamino)methyl]furan-2-carboxylate
CID 107001357

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2,5-dichlorothiophen-3-yl)-(propylamino)methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(2,5-dichlorothiophen-3-yl)-(propylamino)methyl]furan-2-carboxylate (CID 107961236) is methyl 5-[(2,5-dichlorothiophen-3-yl)-(propylamino)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(2,5-dichlorothiophen-3-yl)-(propylamino)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(2,5-dichlorothiophen-3-yl)-(propylamino)methyl]furan-2-carboxylate is CCCNC(c1ccc(C(=O)OC)o1)c1cc(Cl)sc1Cl.
What is the InChIKey of methyl 5-[(2,5-dichlorothiophen-3-yl)-(propylamino)methyl]furan-2-carboxylate?
The InChIKey is NDHXPBCQTTZVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO3S/c1-3-6-17-12(8-7-11(15)21-13(8)16)9-4-5-10(20-9)14(18)19-2/h4-5,7,12,17H,3,6H2,1-2H3.
What are the key properties of methyl 5-[(2,5-dichlorothiophen-3-yl)-(propylamino)methyl]furan-2-carboxylate?
methyl 5-[(2,5-dichlorothiophen-3-yl)-(propylamino)methyl]furan-2-carboxylate has a molecular weight of 348.25 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2,5-dichlorothiophen-3-yl)-(propylamino)methyl]furan-2-carboxylate is sourced from PubChem (CID 107961236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).