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

C19H21N5O4S2 — CID 2238453

IUPACethyl 2-[[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccc(OC)cc2)sc(C)c1C
InChIInChI=1S/C19H21N5O4S2/c1-5-28-18(26)16-11(2)12(3)30-17(16)20-15(25)10-29-19-21-22-23-24(19)13-6-8-14(27-4)9-7-13/h6-9H,5,10H2,1-4H3,(H,20,25)
InChIKeyDOBIKIYRRVBZLV-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.26
Rot. Bonds8

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

ethyl 2-[[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 2238453) has the molecular formula C19H21N5O4S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is ethyl 2-[[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID2238453
Molecular FormulaC19H21N5O4S2
Molecular Weight447.54 g/mol
Exact Mass447.10
IUPAC Nameethyl 2-[[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccc(OC)cc2)sc(C)c1C
InChIInChI=1S/C19H21N5O4S2/c1-5-28-18(26)16-11(2)12(3)30-17(16)20-15(25)10-29-19-21-22-23-24(19)13-6-8-14(27-4)9-7-13/h6-9H,5,10H2,1-4H3,(H,20,25)
InChIKeyDOBIKIYRRVBZLV-UHFFFAOYSA-N
XLogP3.26
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

2-[2-(1-Benzo[1,3]dioxol-5-yl-1H-tetrazol-5-ylsulfanyl)-acetylamino]-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester
CID 645124
2-{2-[1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-1H-tetrazol-5-ylsulfanyl]-acetylamino}-4,5-dimethyl-thiophene-3-carboxylic acid ethyl ester
CID 648320
methyl 3-[({[1-(2-methylphenyl)-1H-tetrazol-5-yl]thio}acetyl)amino]-2-thiophenecarboxylate
CID 2213906
methyl 2-{2-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2239590
Diethyl 3-methyl-5-[[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate
CID 2615672
Ethyl 4-(5-methylfuran-2-yl)-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2621130
Ethyl 2-[[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 24981309
2-(2-{5-[(4-Methoxy-phenylamino)-methyl]-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl}-acetylamino)-4,5-dimethyl-thiophene-3-carboxylic acid ethyl ester
CID 649528
2-[2-(1-Benzo[1,3]dioxol-5-yl-1H-tetrazol-5-ylsulfanyl)-acetylamino]-4,5-dimethyl-thiophene-3-carboxylic acid ethyl ester
CID 652791
2,4-diethyl 3-methyl-5-{2-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]acetamido}thiophene-2,4-dicarboxylate
CID 2132989
ethyl 6-methyl-2-({[(1-phenyl-1H-tetrazol-5-yl)thio]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2910478
2-[1-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2999859

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 2238453) is ethyl 2-[[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccc(OC)cc2)sc(C)c1C.
What is the InChIKey of ethyl 2-[[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is DOBIKIYRRVBZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4S2/c1-5-28-18(26)16-11(2)12(3)30-17(16)20-15(25)10-29-19-21-22-23-24(19)13-6-8-14(27-4)9-7-13/h6-9H,5,10H2,1-4H3,(H,20,25).
What are the key properties of ethyl 2-[[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 447.54 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 2238453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).