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

C21H16ClN5O3S2 — CID 24569343

IUPACmethyl 4-(2-chlorophenyl)-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)CSc1nnnn1-c1ccccc1
InChIInChI=1S/C21H16ClN5O3S2/c1-30-20(29)18-15(14-9-5-6-10-16(14)22)11-31-19(18)23-17(28)12-32-21-24-25-26-27(21)13-7-3-2-4-8-13/h2-11H,12H2,1H3,(H,23,28)
InChIKeyKQJLQNLYMPIFHI-UHFFFAOYSA-N
MW485.98 g/mol
LogP4.56
Rot. Bonds7

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

methyl 4-(2-chlorophenyl)-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate (PubChem CID 24569343) has the molecular formula C21H16ClN5O3S2 and a molecular weight of 485.98 g/mol. Its IUPAC name is methyl 4-(2-chlorophenyl)-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chlorophenyl)-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
PubChem CID24569343
Molecular FormulaC21H16ClN5O3S2
Molecular Weight485.98 g/mol
Exact Mass485.04
IUPAC Namemethyl 4-(2-chlorophenyl)-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)CSc1nnnn1-c1ccccc1
InChIInChI=1S/C21H16ClN5O3S2/c1-30-20(29)18-15(14-9-5-6-10-16(14)22)11-31-19(18)23-17(28)12-32-21-24-25-26-27(21)13-7-3-2-4-8-13/h2-11H,12H2,1H3,(H,23,28)
InChIKeyKQJLQNLYMPIFHI-UHFFFAOYSA-N
XLogP4.56
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.98
LogP ≤ 54.56
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

ethyl 4-(4-chlorophenyl)-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2132558
methyl 2-[[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19728096
methyl 4-(2-chlorophenyl)-2-[[2-(2-methoxy-2-oxoethyl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 24571172
methyl 4-(2-chlorophenyl)-2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 24572125
methyl 5-methyl-4-phenyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2132647
methyl 4-(2-chlorophenyl)-2-[[2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 24579081
methyl 2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2610128
4-[[4-(2-chlorophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoate
CID 4217639
methyl 6-methyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2998370
methyl 4-[5-(2-anilino-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate
CID 1323060
methyl 4-(2-chlorophenyl)-2-[(2-thiomorpholin-4-ylacetyl)amino]thiophene-3-carboxylate
CID 56524891
methyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19727780

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chlorophenyl)-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-(2-chlorophenyl)-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate (CID 24569343) is methyl 4-(2-chlorophenyl)-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(2-chlorophenyl)-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(2-chlorophenyl)-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate is COC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)CSc1nnnn1-c1ccccc1.
What is the InChIKey of methyl 4-(2-chlorophenyl)-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The InChIKey is KQJLQNLYMPIFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O3S2/c1-30-20(29)18-15(14-9-5-6-10-16(14)22)11-31-19(18)23-17(28)12-32-21-24-25-26-27(21)13-7-3-2-4-8-13/h2-11H,12H2,1H3,(H,23,28).
What are the key properties of methyl 4-(2-chlorophenyl)-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
methyl 4-(2-chlorophenyl)-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate has a molecular weight of 485.98 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chlorophenyl)-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 24569343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).