methyl 5-methyl-4-phenyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate

C22H19N5O3S2 — CID 2132647

IUPACmethyl 5-methyl-4-phenyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccccc2)sc(C)c1-c1ccccc1
InChIInChI=1S/C22H19N5O3S2/c1-14-18(15-9-5-3-6-10-15)19(21(29)30-2)20(32-14)23-17(28)13-31-22-24-25-26-27(22)16-11-7-4-8-12-16/h3-12H,13H2,1-2H3,(H,23,28)
InChIKeyXCRUMISJYVGJHN-UHFFFAOYSA-N
MW465.56 g/mol
LogP4.22
Rot. Bonds7

About methyl 5-methyl-4-phenyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate

methyl 5-methyl-4-phenyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate (PubChem CID 2132647) has the molecular formula C22H19N5O3S2 and a molecular weight of 465.56 g/mol. Its IUPAC name is methyl 5-methyl-4-phenyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-4-phenyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
PubChem CID2132647
Molecular FormulaC22H19N5O3S2
Molecular Weight465.56 g/mol
Exact Mass465.09
IUPAC Namemethyl 5-methyl-4-phenyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccccc2)sc(C)c1-c1ccccc1
InChIInChI=1S/C22H19N5O3S2/c1-14-18(15-9-5-3-6-10-15)19(21(29)30-2)20(32-14)23-17(28)13-31-22-24-25-26-27(22)16-11-7-4-8-12-16/h3-12H,13H2,1-2H3,(H,23,28)
InChIKeyXCRUMISJYVGJHN-UHFFFAOYSA-N
XLogP4.22
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 54.22
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

methyl 2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2610128
methyl 5-methyl-4-phenyl-2-[(2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 1225581
methyl 5-methyl-2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 17301588
methyl 2-[[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19716471
ethyl 5-methyl-4-phenyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 16529698
methyl 5-methyl-4-phenyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 17379565
methyl 6-methyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2998370
methyl 4-(2-chlorophenyl)-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 24569343
ethyl 4-(4-chlorophenyl)-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2132558
methyl 2-[[2-[[4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 17263619
methyl 2-[[2-[[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19643122
ethyl 6-methyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2910478

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-4-phenyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-methyl-4-phenyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate (CID 2132647) is methyl 5-methyl-4-phenyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-methyl-4-phenyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-methyl-4-phenyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2nnnn2-c2ccccc2)sc(C)c1-c1ccccc1.
What is the InChIKey of methyl 5-methyl-4-phenyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The InChIKey is XCRUMISJYVGJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3S2/c1-14-18(15-9-5-3-6-10-15)19(21(29)30-2)20(32-14)23-17(28)13-31-22-24-25-26-27(22)16-11-7-4-8-12-16/h3-12H,13H2,1-2H3,(H,23,28).
What are the key properties of methyl 5-methyl-4-phenyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
methyl 5-methyl-4-phenyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate has a molecular weight of 465.56 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-4-phenyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2132647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).