ethyl 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate

C25H25N5O3S2 — CID 2241058

IUPACethyl 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C(C)C)cc2)csc1NC(=O)CSc1nnnn1-c1ccccc1
InChIInChI=1S/C25H25N5O3S2/c1-4-33-24(32)22-20(18-12-10-17(11-13-18)16(2)3)14-34-23(22)26-21(31)15-35-25-27-28-29-30(25)19-8-6-5-7-9-19/h5-14,16H,4,15H2,1-3H3,(H,26,31)
InChIKeyYDOIFVGVTCRUBK-UHFFFAOYSA-N
MW507.64 g/mol
LogP5.42
Rot. Bonds9

About ethyl 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate

ethyl 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate (PubChem CID 2241058) has the molecular formula C25H25N5O3S2 and a molecular weight of 507.64 g/mol. Its IUPAC name is ethyl 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
PubChem CID2241058
Molecular FormulaC25H25N5O3S2
Molecular Weight507.64 g/mol
Exact Mass507.14
IUPAC Nameethyl 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C(C)C)cc2)csc1NC(=O)CSc1nnnn1-c1ccccc1
InChIInChI=1S/C25H25N5O3S2/c1-4-33-24(32)22-20(18-12-10-17(11-13-18)16(2)3)14-34-23(22)26-21(31)15-35-25-27-28-29-30(25)19-8-6-5-7-9-19/h5-14,16H,4,15H2,1-3H3,(H,26,31)
InChIKeyYDOIFVGVTCRUBK-UHFFFAOYSA-N
XLogP5.42
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.64
LogP ≤ 55.42
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate (CID 2241058) is ethyl 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C(C)C)cc2)csc1NC(=O)CSc1nnnn1-c1ccccc1.
What is the InChIKey of ethyl 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate?
The InChIKey is YDOIFVGVTCRUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3S2/c1-4-33-24(32)22-20(18-12-10-17(11-13-18)16(2)3)14-34-23(22)26-21(31)15-35-25-27-28-29-30(25)19-8-6-5-7-9-19/h5-14,16H,4,15H2,1-3H3,(H,26,31).
What are the key properties of ethyl 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate?
ethyl 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate has a molecular weight of 507.64 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 2241058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).