methyl 2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C17H16ClN5O3S2 — CID 2610128

IUPACmethyl 2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccc(Cl)cc2)sc(C)c1C
InChIInChI=1S/C17H16ClN5O3S2/c1-9-10(2)28-15(14(9)16(25)26-3)19-13(24)8-27-17-20-21-22-23(17)12-6-4-11(18)5-7-12/h4-7H,8H2,1-3H3,(H,19,24)
InChIKeyZVABMHRGZITBMU-UHFFFAOYSA-N
MW437.93 g/mol
LogP3.51
Rot. Bonds6

About methyl 2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 2610128) has the molecular formula C17H16ClN5O3S2 and a molecular weight of 437.93 g/mol. Its IUPAC name is methyl 2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID2610128
Molecular FormulaC17H16ClN5O3S2
Molecular Weight437.93 g/mol
Exact Mass437.04
IUPAC Namemethyl 2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccc(Cl)cc2)sc(C)c1C
InChIInChI=1S/C17H16ClN5O3S2/c1-9-10(2)28-15(14(9)16(25)26-3)19-13(24)8-27-17-20-21-22-23(17)12-6-4-11(18)5-7-12/h4-7H,8H2,1-3H3,(H,19,24)
InChIKeyZVABMHRGZITBMU-UHFFFAOYSA-N
XLogP3.51
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

methyl 5-methyl-4-phenyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2132647
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4714135
ethyl 2-[[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2613871
ethyl 4-(4-chlorophenyl)-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2132558
N-(4-acetamidophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 1405245
methyl 2-[[2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2069858
ethyl 2-[[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 654756
methyl 2-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19715665
methyl 4-(2-chlorophenyl)-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 24569343
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,6-dichloro-3-methylphenyl)acetamide
CID 16535824
N-(4-chlorophenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4814769
methyl 4-chloro-2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 1405221

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 2610128) is methyl 2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2nnnn2-c2ccc(Cl)cc2)sc(C)c1C.
What is the InChIKey of methyl 2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is ZVABMHRGZITBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O3S2/c1-9-10(2)28-15(14(9)16(25)26-3)19-13(24)8-27-17-20-21-22-23(17)12-6-4-11(18)5-7-12/h4-7H,8H2,1-3H3,(H,19,24).
What are the key properties of methyl 2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 437.93 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 2610128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).