ethyl 5-(diethylcarbamoyl)-2-[[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate

C24H30N6O5S2 — CID 3940026

IUPACethyl 5-(diethylcarbamoyl)-2-[[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnnn2-c2cc(C)ccc2OC)sc(C(=O)N(CC)CC)c1C
InChIInChI=1S/C24H30N6O5S2/c1-7-29(8-2)22(32)20-15(5)19(23(33)35-9-3)21(37-20)25-18(31)13-36-24-26-27-28-30(24)16-12-14(4)10-11-17(16)34-6/h10-12H,7-9,13H2,1-6H3,(H,25,31)
InChIKeyVVUQGLDCWPMIMF-UHFFFAOYSA-N
MW546.68 g/mol
LogP3.74
Rot. Bonds11

About ethyl 5-(diethylcarbamoyl)-2-[[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-(diethylcarbamoyl)-2-[[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 3940026) has the molecular formula C24H30N6O5S2 and a molecular weight of 546.68 g/mol. Its IUPAC name is ethyl 5-(diethylcarbamoyl)-2-[[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(diethylcarbamoyl)-2-[[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID3940026
Molecular FormulaC24H30N6O5S2
Molecular Weight546.68 g/mol
Exact Mass546.17
IUPAC Nameethyl 5-(diethylcarbamoyl)-2-[[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnnn2-c2cc(C)ccc2OC)sc(C(=O)N(CC)CC)c1C
InChIInChI=1S/C24H30N6O5S2/c1-7-29(8-2)22(32)20-15(5)19(23(33)35-9-3)21(37-20)25-18(31)13-36-24-26-27-28-30(24)16-12-14(4)10-11-17(16)34-6/h10-12H,7-9,13H2,1-6H3,(H,25,31)
InChIKeyVVUQGLDCWPMIMF-UHFFFAOYSA-N
XLogP3.74
TPSA128.54 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.68
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 5-(diethylcarbamoyl)-2-[[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2608646
methyl 2-[[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 2609126
N-(2-bromophenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2609156
ethyl 2-[[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2613871
N-(2-methoxyethyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2608749
N-(5-chloro-2-pyridinyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2460477
N-(4-acetylphenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2609128
2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2609141
2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-(3-propan-2-ylphenyl)acetamide
CID 46677168
2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 9329330
N-(butylcarbamoyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 46617676
N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2608713

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(diethylcarbamoyl)-2-[[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-(diethylcarbamoyl)-2-[[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate (CID 3940026) is ethyl 5-(diethylcarbamoyl)-2-[[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-(diethylcarbamoyl)-2-[[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-(diethylcarbamoyl)-2-[[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnnn2-c2cc(C)ccc2OC)sc(C(=O)N(CC)CC)c1C.
What is the InChIKey of ethyl 5-(diethylcarbamoyl)-2-[[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is VVUQGLDCWPMIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O5S2/c1-7-29(8-2)22(32)20-15(5)19(23(33)35-9-3)21(37-20)25-18(31)13-36-24-26-27-28-30(24)16-12-14(4)10-11-17(16)34-6/h10-12H,7-9,13H2,1-6H3,(H,25,31).
What are the key properties of ethyl 5-(diethylcarbamoyl)-2-[[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-(diethylcarbamoyl)-2-[[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 546.68 g/mol, XLogP of 3.74, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(diethylcarbamoyl)-2-[[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 3940026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).