ethyl 2-[[4-(5-methylsulfanyltetrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H21N5O3S2 — CID 20971498

IUPACethyl 2-[[4-(5-methylsulfanyltetrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(-n3nnnc3SC)cc2)sc2c1CCCC2
InChIInChI=1S/C20H21N5O3S2/c1-3-28-19(27)16-14-6-4-5-7-15(14)30-18(16)21-17(26)12-8-10-13(11-9-12)25-20(29-2)22-23-24-25/h8-11H,3-7H2,1-2H3,(H,21,26)
InChIKeyVTULZQUGHCZXKA-UHFFFAOYSA-N
MW443.55 g/mol
LogP3.75
Rot. Bonds6

About ethyl 2-[[4-(5-methylsulfanyltetrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[4-(5-methylsulfanyltetrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 20971498) has the molecular formula C20H21N5O3S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is ethyl 2-[[4-(5-methylsulfanyltetrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(5-methylsulfanyltetrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID20971498
Molecular FormulaC20H21N5O3S2
Molecular Weight443.55 g/mol
Exact Mass443.11
IUPAC Nameethyl 2-[[4-(5-methylsulfanyltetrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(-n3nnnc3SC)cc2)sc2c1CCCC2
InChIInChI=1S/C20H21N5O3S2/c1-3-28-19(27)16-14-6-4-5-7-15(14)30-18(16)21-17(26)12-8-10-13(11-9-12)25-20(29-2)22-23-24-25/h8-11H,3-7H2,1-2H3,(H,21,26)
InChIKeyVTULZQUGHCZXKA-UHFFFAOYSA-N
XLogP3.75
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[4-(5-methylsulfanyltetrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[(1-phenyltetrazol-5-yl)sulfanylcarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 134089893
ethyl 2-[[3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylbenzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 23990134
ethyl 2-[(4-ethylsulfanylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7579207
ethyl 2-[(4-tert-butylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4152330
methyl 2-[[2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2069858
ethyl 2-[(4-benzylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4071851
ethyl 2-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3150992
ethyl 2-[(3,4-difluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2384138
ethyl 2-[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16508648
ethyl 2-[(3,4-dimethylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 708969
ethyl 2-[[3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-2,4,6-trimethylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4307959
ethyl 4-[[2-[(4-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
CID 991373

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(5-methylsulfanyltetrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[4-(5-methylsulfanyltetrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 20971498) is ethyl 2-[[4-(5-methylsulfanyltetrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(5-methylsulfanyltetrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[4-(5-methylsulfanyltetrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(-n3nnnc3SC)cc2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[4-(5-methylsulfanyltetrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is VTULZQUGHCZXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S2/c1-3-28-19(27)16-14-6-4-5-7-15(14)30-18(16)21-17(26)12-8-10-13(11-9-12)25-20(29-2)22-23-24-25/h8-11H,3-7H2,1-2H3,(H,21,26).
What are the key properties of ethyl 2-[[4-(5-methylsulfanyltetrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[4-(5-methylsulfanyltetrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 443.55 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(5-methylsulfanyltetrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 20971498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).