ethyl 2-[[(Z)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H22ClN3O3S — CID 2253640

IUPACethyl 2-[[(Z)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESC=c1[nH]n(-c2ccc(Cl)cc2)c(=O)/c1=C\Nc1sc2c(c1C(=O)OCC)CCCC2
InChIInChI=1S/C22H22ClN3O3S/c1-3-29-22(28)19-16-6-4-5-7-18(16)30-20(19)24-12-17-13(2)25-26(21(17)27)15-10-8-14(23)9-11-15/h8-12,24-25H,2-7H2,1H3/b17-12-
InChIKeyANPFGHBTURERII-ATVHPVEESA-N
MW443.96 g/mol
LogP3.20
Rot. Bonds5

About ethyl 2-[[(Z)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[(Z)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2253640) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is ethyl 2-[[(Z)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(Z)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2253640
Molecular FormulaC22H22ClN3O3S
Molecular Weight443.96 g/mol
Exact Mass443.11
IUPAC Nameethyl 2-[[(Z)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESC=c1[nH]n(-c2ccc(Cl)cc2)c(=O)/c1=C\Nc1sc2c(c1C(=O)OCC)CCCC2
InChIInChI=1S/C22H22ClN3O3S/c1-3-29-22(28)19-16-6-4-5-7-18(16)30-20(19)24-12-17-13(2)25-26(21(17)27)15-10-8-14(23)9-11-15/h8-12,24-25H,2-7H2,1H3/b17-12-
InChIKeyANPFGHBTURERII-ATVHPVEESA-N
XLogP3.20
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[(Z)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

diethyl 5-[[(Z)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2254002
diethyl 3-methyl-5-[[(Z)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]amino]thiophene-2,4-dicarboxylate
CID 2253126
ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5116116
ethyl 2-[(2-oxocyclohexylidene)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3564131
ethyl 2-[[(E)-(2-oxocyclohexylidene)methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6371648
ethyl 2-[[2-[(4-chlorophenyl)methylamino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 11837269
ethyl 2-[3-(4-chlorophenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19220872
ethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 987080
ethyl 2-[3-(4-chlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4198194
ethyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4141944
ethyl 2-[(2-chloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4216825
ethyl 2-[[(E)-3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382113

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(Z)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(Z)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2253640) is ethyl 2-[[(Z)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(Z)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(Z)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is C=c1[nH]n(-c2ccc(Cl)cc2)c(=O)/c1=C\Nc1sc2c(c1C(=O)OCC)CCCC2.
What is the InChIKey of ethyl 2-[[(Z)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is ANPFGHBTURERII-ATVHPVEESA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c1-3-29-22(28)19-16-6-4-5-7-18(16)30-20(19)24-12-17-13(2)25-26(21(17)27)15-10-8-14(23)9-11-15/h8-12,24-25H,2-7H2,1H3/b17-12-.
What are the key properties of ethyl 2-[[(Z)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[(Z)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 443.96 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(Z)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2253640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).