methyl 2-(1-benzothiophene-3-carbonylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate

C23H19NO3S2 — CID 3581620

IUPACmethyl 2-(1-benzothiophene-3-carbonylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate
SMILESCCc1ccc(-c2csc(NC(=O)c3csc4ccccc34)c2C(=O)OC)cc1
InChIInChI=1S/C23H19NO3S2/c1-3-14-8-10-15(11-9-14)17-12-29-22(20(17)23(26)27-2)24-21(25)18-13-28-19-7-5-4-6-16(18)19/h4-13H,3H2,1-2H3,(H,24,25)
InChIKeyJEXINEYXJFXALY-UHFFFAOYSA-N
MW421.54 g/mol
LogP6.23
Rot. Bonds5

About methyl 2-(1-benzothiophene-3-carbonylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate

methyl 2-(1-benzothiophene-3-carbonylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate (PubChem CID 3581620) has the molecular formula C23H19NO3S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is methyl 2-(1-benzothiophene-3-carbonylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-benzothiophene-3-carbonylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate
PubChem CID3581620
Molecular FormulaC23H19NO3S2
Molecular Weight421.54 g/mol
Exact Mass421.08
IUPAC Namemethyl 2-(1-benzothiophene-3-carbonylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate
SMILESCCc1ccc(-c2csc(NC(=O)c3csc4ccccc34)c2C(=O)OC)cc1
InChIInChI=1S/C23H19NO3S2/c1-3-14-8-10-15(11-9-14)17-12-29-22(20(17)23(26)27-2)24-21(25)18-13-28-19-7-5-4-6-16(18)19/h4-13H,3H2,1-2H3,(H,24,25)
InChIKeyJEXINEYXJFXALY-UHFFFAOYSA-N
XLogP6.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(4-ethylbenzoyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19229496
methyl 2-(butanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19199669
methyl 2-(cyclopropanecarbonylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19228640
methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19199948
methyl 4-(4-ethylphenyl)-2-(pentanoylamino)thiophene-3-carboxylate
CID 19199677
methyl 4-(4-ethylphenyl)-2-[2-(4-phenylphenoxy)propanoylamino]thiophene-3-carboxylate
CID 19228631
4-(4-ethylphenyl)-2-[(2-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 28859863
methyl 2-[(2-chlorobenzoyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 2241799
methyl 4-(4-fluorophenyl)-2-[(2-methylbenzoyl)amino]thiophene-3-carboxylate
CID 1012501
methyl 2-[(2-chlorobenzoyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 2353793
ethyl 4-(4-ethylphenyl)-2-(pyridine-2-carbonylamino)thiophene-3-carboxylate
CID 19224306
methyl 2-[(2-chlorobenzoyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
CID 2241801

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-benzothiophene-3-carbonylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-(1-benzothiophene-3-carbonylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate (CID 3581620) is methyl 2-(1-benzothiophene-3-carbonylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(1-benzothiophene-3-carbonylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-(1-benzothiophene-3-carbonylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate is CCc1ccc(-c2csc(NC(=O)c3csc4ccccc34)c2C(=O)OC)cc1.
What is the InChIKey of methyl 2-(1-benzothiophene-3-carbonylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate?
The InChIKey is JEXINEYXJFXALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO3S2/c1-3-14-8-10-15(11-9-14)17-12-29-22(20(17)23(26)27-2)24-21(25)18-13-28-19-7-5-4-6-16(18)19/h4-13H,3H2,1-2H3,(H,24,25).
What are the key properties of methyl 2-(1-benzothiophene-3-carbonylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate?
methyl 2-(1-benzothiophene-3-carbonylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-benzothiophene-3-carbonylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 3581620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).