ethyl 2-[2-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]-5-phenylthiophene-3-carboxylate

C18H19N5O3S2 — CID 2997773

IUPACethyl 2-[2-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)Sc1nnnn1C
InChIInChI=1S/C18H19N5O3S2/c1-4-26-17(25)13-10-14(12-8-6-5-7-9-12)28-16(13)19-15(24)11(2)27-18-20-21-22-23(18)3/h5-11H,4H2,1-3H3,(H,19,24)
InChIKeyNHAQWHLBDWTFLP-UHFFFAOYSA-N
MW417.52 g/mol
LogP3.23
Rot. Bonds7

About ethyl 2-[2-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]-5-phenylthiophene-3-carboxylate

ethyl 2-[2-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]-5-phenylthiophene-3-carboxylate (PubChem CID 2997773) has the molecular formula C18H19N5O3S2 and a molecular weight of 417.52 g/mol. Its IUPAC name is ethyl 2-[2-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]-5-phenylthiophene-3-carboxylate
PubChem CID2997773
Molecular FormulaC18H19N5O3S2
Molecular Weight417.52 g/mol
Exact Mass417.09
IUPAC Nameethyl 2-[2-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)Sc1nnnn1C
InChIInChI=1S/C18H19N5O3S2/c1-4-26-17(25)13-10-14(12-8-6-5-7-9-12)28-16(13)19-15(24)11(2)27-18-20-21-22-23(18)3/h5-11H,4H2,1-3H3,(H,19,24)
InChIKeyNHAQWHLBDWTFLP-UHFFFAOYSA-N
XLogP3.23
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]-5-phenylthiophene-3-carboxylate (CID 2997773) is ethyl 2-[2-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)Sc1nnnn1C.
What is the InChIKey of ethyl 2-[2-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]-5-phenylthiophene-3-carboxylate?
The InChIKey is NHAQWHLBDWTFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S2/c1-4-26-17(25)13-10-14(12-8-6-5-7-9-12)28-16(13)19-15(24)11(2)27-18-20-21-22-23(18)3/h5-11H,4H2,1-3H3,(H,19,24).
What are the key properties of ethyl 2-[2-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[2-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]-5-phenylthiophene-3-carboxylate has a molecular weight of 417.52 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 2997773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).