N-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-5-propylthiophene-2-carboxamide

C18H21NO3S — CID 9035628

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-5-propylthiophene-2-carboxamide
SMILESCCCc1sc(C(=O)NCc2ccc3c(c2)OCO3)cc1CC
InChIInChI=1S/C18H21NO3S/c1-3-5-16-13(4-2)9-17(23-16)18(20)19-10-12-6-7-14-15(8-12)22-11-21-14/h6-9H,3-5,10-11H2,1-2H3,(H,19,20)
InChIKeyNMPWBQIKWAPTPG-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.92
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-5-propylthiophene-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-5-propylthiophene-2-carboxamide (PubChem CID 9035628) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-5-propylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-5-propylthiophene-2-carboxamide
PubChem CID9035628
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-5-propylthiophene-2-carboxamide
SMILESCCCc1sc(C(=O)NCc2ccc3c(c2)OCO3)cc1CC
InChIInChI=1S/C18H21NO3S/c1-3-5-16-13(4-2)9-17(23-16)18(20)19-10-12-6-7-14-15(8-12)22-11-21-14/h6-9H,3-5,10-11H2,1-2H3,(H,19,20)
InChIKeyNMPWBQIKWAPTPG-UHFFFAOYSA-N
XLogP3.92
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate
CID 7651361
N-(1,3-benzodioxol-5-ylmethyl)-4-propylbenzamide
CID 2811298
N-(1,3-benzodioxol-5-ylmethyl)-1-benzothiophene-2-carboxamide
CID 2810328
N-(1,3-benzodioxol-5-ylmethyl)-2-propyl-1,3-thiazole-4-carboxamide
CID 72911057
N-(1,3-benzodioxol-5-ylmethyl)-4-heptylbenzamide
CID 5104901
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797
2-(1,3-benzodioxol-5-ylmethylamino)-N-propyl-1,3-thiazole-5-carboxamide
CID 117085721
N-(1,3-benzodioxol-5-ylmethyl)-4-sulfanylthiophene-2-carboxamide
CID 107028822
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-pentylbenzene-1,4-dicarboxamide
CID 109047459
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-ethylpyrazole-3-carboxamide
CID 35763960
5-amino-N-(1,3-benzodioxol-5-ylmethyl)furan-2-carboxamide
CID 82344120

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-5-propylthiophene-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-5-propylthiophene-2-carboxamide (CID 9035628) is N-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-5-propylthiophene-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-5-propylthiophene-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-5-propylthiophene-2-carboxamide is CCCc1sc(C(=O)NCc2ccc3c(c2)OCO3)cc1CC.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-5-propylthiophene-2-carboxamide?
The InChIKey is NMPWBQIKWAPTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-3-5-16-13(4-2)9-17(23-16)18(20)19-10-12-6-7-14-15(8-12)22-11-21-14/h6-9H,3-5,10-11H2,1-2H3,(H,19,20).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-5-propylthiophene-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-5-propylthiophene-2-carboxamide has a molecular weight of 331.44 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-5-propylthiophene-2-carboxamide is sourced from PubChem (CID 9035628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).