ethyl 2-[[(Z)-(2,5-dimethoxyphenyl)methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H27N3O5S — CID 19170969

IUPACethyl 2-[[(Z)-(2,5-dimethoxyphenyl)methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)N/N=C\c2cc(OC)ccc2OC)sc2c1CCC(C)C2
InChIInChI=1S/C22H27N3O5S/c1-5-30-21(26)19-16-8-6-13(2)10-18(16)31-20(19)24-22(27)25-23-12-14-11-15(28-3)7-9-17(14)29-4/h7,9,11-13H,5-6,8,10H2,1-4H3,(H2,24,25,27)/b23-12-
InChIKeyUVOMANWJPGRNTK-FMCGGJTJSA-N
MW445.54 g/mol
LogP4.22
Rot. Bonds7

About ethyl 2-[[(Z)-(2,5-dimethoxyphenyl)methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[(Z)-(2,5-dimethoxyphenyl)methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19170969) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is ethyl 2-[[(Z)-(2,5-dimethoxyphenyl)methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(Z)-(2,5-dimethoxyphenyl)methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19170969
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Nameethyl 2-[[(Z)-(2,5-dimethoxyphenyl)methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)N/N=C\c2cc(OC)ccc2OC)sc2c1CCC(C)C2
InChIInChI=1S/C22H27N3O5S/c1-5-30-21(26)19-16-8-6-13(2)10-18(16)31-20(19)24-22(27)25-23-12-14-11-15(28-3)7-9-17(14)29-4/h7,9,11-13H,5-6,8,10H2,1-4H3,(H2,24,25,27)/b23-12-
InChIKeyUVOMANWJPGRNTK-FMCGGJTJSA-N
XLogP4.22
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (6S)-2-[[(E)-(2,4-dichlorophenyl)methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 39746370
ethyl 6-methyl-2-[[(E)-(4-methylphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19170959
ethyl 2-[[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19168435
ethyl 2-[[2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6022392
ethyl 2-[[2-[2-[(3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5206829
ethyl 2-[[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19168434
ethyl 2-[[2-(4-methoxyanilino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2792213
ethyl 2-[(2,6-dimethoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2787372
ethyl (6S)-2-[[2-[(2Z)-2-[[3-(4-methoxybenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 124541174
ethyl (6S)-2-[[4-[(2R)-1-[(2Z)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7905762
ethyl 6-methyl-2-(naphthalen-2-ylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 110191005
ethyl 2-[[2-[2-[[5-bromo-2-(3-methylbenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3287022

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(Z)-(2,5-dimethoxyphenyl)methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(Z)-(2,5-dimethoxyphenyl)methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19170969) is ethyl 2-[[(Z)-(2,5-dimethoxyphenyl)methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(Z)-(2,5-dimethoxyphenyl)methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(Z)-(2,5-dimethoxyphenyl)methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)N/N=C\c2cc(OC)ccc2OC)sc2c1CCC(C)C2.
What is the InChIKey of ethyl 2-[[(Z)-(2,5-dimethoxyphenyl)methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is UVOMANWJPGRNTK-FMCGGJTJSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-5-30-21(26)19-16-8-6-13(2)10-18(16)31-20(19)24-22(27)25-23-12-14-11-15(28-3)7-9-17(14)29-4/h7,9,11-13H,5-6,8,10H2,1-4H3,(H2,24,25,27)/b23-12-.
What are the key properties of ethyl 2-[[(Z)-(2,5-dimethoxyphenyl)methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[(Z)-(2,5-dimethoxyphenyl)methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 445.54 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(Z)-(2,5-dimethoxyphenyl)methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19170969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).