methyl 4-(3-aminopropyl)-5-benzoyl-2-(ethylamino)thiophene-3-carboxylate

C18H22N2O3S — CID 132513749

IUPACmethyl 4-(3-aminopropyl)-5-benzoyl-2-(ethylamino)thiophene-3-carboxylate
SMILESCCNc1sc(C(=O)c2ccccc2)c(CCCN)c1C(=O)OC
InChIInChI=1S/C18H22N2O3S/c1-3-20-17-14(18(22)23-2)13(10-7-11-19)16(24-17)15(21)12-8-5-4-6-9-12/h4-6,8-9,20H,3,7,10-11,19H2,1-2H3
InChIKeyDTHISUNVAXBXPK-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.09
Rot. Bonds8

About methyl 4-(3-aminopropyl)-5-benzoyl-2-(ethylamino)thiophene-3-carboxylate

methyl 4-(3-aminopropyl)-5-benzoyl-2-(ethylamino)thiophene-3-carboxylate (PubChem CID 132513749) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is methyl 4-(3-aminopropyl)-5-benzoyl-2-(ethylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-aminopropyl)-5-benzoyl-2-(ethylamino)thiophene-3-carboxylate
PubChem CID132513749
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Namemethyl 4-(3-aminopropyl)-5-benzoyl-2-(ethylamino)thiophene-3-carboxylate
SMILESCCNc1sc(C(=O)c2ccccc2)c(CCCN)c1C(=O)OC
InChIInChI=1S/C18H22N2O3S/c1-3-20-17-14(18(22)23-2)13(10-7-11-19)16(24-17)15(21)12-8-5-4-6-9-12/h4-6,8-9,20H,3,7,10-11,19H2,1-2H3
InChIKeyDTHISUNVAXBXPK-UHFFFAOYSA-N
XLogP3.09
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-aminopropyl)-5-benzoyl-2-(ethylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 4-(3-aminopropyl)-5-benzoyl-2-(ethylamino)thiophene-3-carboxylate (CID 132513749) is methyl 4-(3-aminopropyl)-5-benzoyl-2-(ethylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(3-aminopropyl)-5-benzoyl-2-(ethylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(3-aminopropyl)-5-benzoyl-2-(ethylamino)thiophene-3-carboxylate is CCNc1sc(C(=O)c2ccccc2)c(CCCN)c1C(=O)OC.
What is the InChIKey of methyl 4-(3-aminopropyl)-5-benzoyl-2-(ethylamino)thiophene-3-carboxylate?
The InChIKey is DTHISUNVAXBXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-3-20-17-14(18(22)23-2)13(10-7-11-19)16(24-17)15(21)12-8-5-4-6-9-12/h4-6,8-9,20H,3,7,10-11,19H2,1-2H3.
What are the key properties of methyl 4-(3-aminopropyl)-5-benzoyl-2-(ethylamino)thiophene-3-carboxylate?
methyl 4-(3-aminopropyl)-5-benzoyl-2-(ethylamino)thiophene-3-carboxylate has a molecular weight of 346.45 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-aminopropyl)-5-benzoyl-2-(ethylamino)thiophene-3-carboxylate is sourced from PubChem (CID 132513749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).