methyl 4-[[3-(benzylcarbamoyl)-5-ethylthiophen-2-yl]carbamoyl]benzoate

C23H22N2O4S — CID 22133061

IUPACmethyl 4-[[3-(benzylcarbamoyl)-5-ethylthiophen-2-yl]carbamoyl]benzoate
SMILESCCc1cc(C(=O)NCc2ccccc2)c(NC(=O)c2ccc(C(=O)OC)cc2)s1
InChIInChI=1S/C23H22N2O4S/c1-3-18-13-19(21(27)24-14-15-7-5-4-6-8-15)22(30-18)25-20(26)16-9-11-17(12-10-16)23(28)29-2/h4-13H,3,14H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyTVCGIEMFCNAXKB-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.28
Rot. Bonds7

About methyl 4-[[3-(benzylcarbamoyl)-5-ethylthiophen-2-yl]carbamoyl]benzoate

methyl 4-[[3-(benzylcarbamoyl)-5-ethylthiophen-2-yl]carbamoyl]benzoate (PubChem CID 22133061) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is methyl 4-[[3-(benzylcarbamoyl)-5-ethylthiophen-2-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(benzylcarbamoyl)-5-ethylthiophen-2-yl]carbamoyl]benzoate
PubChem CID22133061
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Namemethyl 4-[[3-(benzylcarbamoyl)-5-ethylthiophen-2-yl]carbamoyl]benzoate
SMILESCCc1cc(C(=O)NCc2ccccc2)c(NC(=O)c2ccc(C(=O)OC)cc2)s1
InChIInChI=1S/C23H22N2O4S/c1-3-18-13-19(21(27)24-14-15-7-5-4-6-8-15)22(30-18)25-20(26)16-9-11-17(12-10-16)23(28)29-2/h4-13H,3,14H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyTVCGIEMFCNAXKB-UHFFFAOYSA-N
XLogP4.28
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[3-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-5-ethylthiophen-2-yl]carbamoyl]benzoate
CID 22133090
methyl 5-ethyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 1014668
2-benzamido-N-benzyl-5-propan-2-ylthiophene-3-carboxamide
CID 140998444
methyl 4-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-propylthiophen-2-yl]carbamoyl]benzoate
CID 22133070
methyl 4-[[5-chloro-3-[(3-nitrophenyl)methylcarbamoyl]thiophen-2-yl]carbamoyl]benzoate
CID 22133153
methyl 4-[[3-(benzylcarbamoyl)phenyl]carbamoyl]benzoate
CID 28638986
N-[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]-4-methoxybenzamide
CID 2814381
ethyl 5-ethyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 964645
methyl 3-[[4-(benzylcarbamoyl)phenyl]carbamoyl]benzoate
CID 28640040
methyl 2-[(3-ethoxybenzoyl)amino]-5-ethylthiophene-3-carboxylate
CID 874617
ethyl 5-benzyl-2-[(4-tert-butylbenzoyl)amino]thiophene-3-carboxylate
CID 46094725
ethyl 5-ethyl-2-[[3-(methoxymethyl)benzoyl]amino]thiophene-3-carboxylate
CID 33146285

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(benzylcarbamoyl)-5-ethylthiophen-2-yl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[3-(benzylcarbamoyl)-5-ethylthiophen-2-yl]carbamoyl]benzoate (CID 22133061) is methyl 4-[[3-(benzylcarbamoyl)-5-ethylthiophen-2-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[3-(benzylcarbamoyl)-5-ethylthiophen-2-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[3-(benzylcarbamoyl)-5-ethylthiophen-2-yl]carbamoyl]benzoate is CCc1cc(C(=O)NCc2ccccc2)c(NC(=O)c2ccc(C(=O)OC)cc2)s1.
What is the InChIKey of methyl 4-[[3-(benzylcarbamoyl)-5-ethylthiophen-2-yl]carbamoyl]benzoate?
The InChIKey is TVCGIEMFCNAXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-3-18-13-19(21(27)24-14-15-7-5-4-6-8-15)22(30-18)25-20(26)16-9-11-17(12-10-16)23(28)29-2/h4-13H,3,14H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of methyl 4-[[3-(benzylcarbamoyl)-5-ethylthiophen-2-yl]carbamoyl]benzoate?
methyl 4-[[3-(benzylcarbamoyl)-5-ethylthiophen-2-yl]carbamoyl]benzoate has a molecular weight of 422.51 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(benzylcarbamoyl)-5-ethylthiophen-2-yl]carbamoyl]benzoate is sourced from PubChem (CID 22133061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).