diethyl 2-[[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]methylidene]propanedioate

C18H23NO6S — CID 46371007

IUPACdiethyl 2-[[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1sc2c(c1C(=O)OC)CCCC2)C(=O)OCC
InChIInChI=1S/C18H23NO6S/c1-4-24-16(20)12(17(21)25-5-2)10-19-15-14(18(22)23-3)11-8-6-7-9-13(11)26-15/h10,19H,4-9H2,1-3H3
InChIKeyCXPKYNWBEFTUDY-UHFFFAOYSA-N
MW381.45 g/mol
LogP2.84
Rot. Bonds7

About diethyl 2-[[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]methylidene]propanedioate

diethyl 2-[[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]methylidene]propanedioate (PubChem CID 46371007) has the molecular formula C18H23NO6S and a molecular weight of 381.45 g/mol. Its IUPAC name is diethyl 2-[[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]methylidene]propanedioate
PubChem CID46371007
Molecular FormulaC18H23NO6S
Molecular Weight381.45 g/mol
Exact Mass381.12
IUPAC Namediethyl 2-[[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1sc2c(c1C(=O)OC)CCCC2)C(=O)OCC
InChIInChI=1S/C18H23NO6S/c1-4-24-16(20)12(17(21)25-5-2)10-19-15-14(18(22)23-3)11-8-6-7-9-13(11)26-15/h10,19H,4-9H2,1-3H3
InChIKeyCXPKYNWBEFTUDY-UHFFFAOYSA-N
XLogP2.84
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 832939
methyl 2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 59887387
ethyl 2-(methoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 720189
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-[[(E)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2132772
ethyl 2-hydrazinyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 82056534
methyl 2-[(2-aminoacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 39177869
methyl 2-(2-aminobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 61254585
ethyl 2-(hydrazinecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 700601
methyl 2-(tetradecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 54789653
methyl 2-[[2-[(2E)-2-[(3E)-4-ethoxy-3-hydroxyimino-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135635908

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]methylidene]propanedioate (CID 46371007) is diethyl 2-[[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]methylidene]propanedioate is CCOC(=O)C(=CNc1sc2c(c1C(=O)OC)CCCC2)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]methylidene]propanedioate?
The InChIKey is CXPKYNWBEFTUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO6S/c1-4-24-16(20)12(17(21)25-5-2)10-19-15-14(18(22)23-3)11-8-6-7-9-13(11)26-15/h10,19H,4-9H2,1-3H3.
What are the key properties of diethyl 2-[[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]methylidene]propanedioate?
diethyl 2-[[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]methylidene]propanedioate has a molecular weight of 381.45 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]methylidene]propanedioate is sourced from PubChem (CID 46371007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).