ethyl 2-[[(2R)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]amino]-4-phenylthiophene-3-carboxylate

C25H25N5O3S2 — CID 2393164

IUPACethyl 2-[[(2R)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H](C)Sc1nnnn1-c1ccc(C)cc1C
InChIInChI=1S/C25H25N5O3S2/c1-5-33-24(32)21-19(18-9-7-6-8-10-18)14-34-23(21)26-22(31)17(4)35-25-27-28-29-30(25)20-12-11-15(2)13-16(20)3/h6-14,17H,5H2,1-4H3,(H,26,31)/t17-/m1/s1
InChIKeyJQMGTVJHYUTUBB-QGZVFWFLSA-N
MW507.64 g/mol
LogP5.30
Rot. Bonds8

About ethyl 2-[[(2R)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]amino]-4-phenylthiophene-3-carboxylate

ethyl 2-[[(2R)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 2393164) has the molecular formula C25H25N5O3S2 and a molecular weight of 507.64 g/mol. Its IUPAC name is ethyl 2-[[(2R)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2R)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID2393164
Molecular FormulaC25H25N5O3S2
Molecular Weight507.64 g/mol
Exact Mass507.14
IUPAC Nameethyl 2-[[(2R)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H](C)Sc1nnnn1-c1ccc(C)cc1C
InChIInChI=1S/C25H25N5O3S2/c1-5-33-24(32)21-19(18-9-7-6-8-10-18)14-34-23(21)26-22(31)17(4)35-25-27-28-29-30(25)20-12-11-15(2)13-16(20)3/h6-14,17H,5H2,1-4H3,(H,26,31)/t17-/m1/s1
InChIKeyJQMGTVJHYUTUBB-QGZVFWFLSA-N
XLogP5.30
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.64
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)propanamide
CID 51234652
ethyl 2-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanoylamino]-4-phenylthiophene-3-carboxylate
CID 46661534
N-(2,6-dimethylphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 51234661
N-(2,4-dimethylphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 51234651
(2S)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 7352243
ethyl 4-(4-methylphenyl)-2-[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylpropanoylamino]thiophene-3-carboxylate
CID 18910970
ethyl 2-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-4-phenylthiophene-3-carboxylate
CID 46303989
(2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
CID 7877912
ethyl 4-(2,4-dimethylphenyl)-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 35569953
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(4-methylphenyl)methyl]propanamide
CID 46677076
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3338732
N-(4-cyanophenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 16554861

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(2R)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]amino]-4-phenylthiophene-3-carboxylate (CID 2393164) is ethyl 2-[[(2R)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(2R)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(2R)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H](C)Sc1nnnn1-c1ccc(C)cc1C.
What is the InChIKey of ethyl 2-[[(2R)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is JQMGTVJHYUTUBB-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H25N5O3S2/c1-5-33-24(32)21-19(18-9-7-6-8-10-18)14-34-23(21)26-22(31)17(4)35-25-27-28-29-30(25)20-12-11-15(2)13-16(20)3/h6-14,17H,5H2,1-4H3,(H,26,31)/t17-/m1/s1.
What are the key properties of ethyl 2-[[(2R)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[[(2R)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 507.64 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2R)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 2393164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).