ethyl 3-(N-[2-[(4-cyanophenyl)methylsulfanyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate

C28H26N4O3S — CID 18412288

IUPACethyl 3-(N-[2-[(4-cyanophenyl)methylsulfanyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate
SMILESCCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(SCc1ccc(C#N)cc1)n2C)c1ccccc1
InChIInChI=1S/C28H26N4O3S/c1-3-35-26(33)15-16-32(23-7-5-4-6-8-23)27(34)22-13-14-25-24(17-22)30-28(31(25)2)36-19-21-11-9-20(18-29)10-12-21/h4-14,17H,3,15-16,19H2,1-2H3
InChIKeyJYMGNHGESNTDQP-UHFFFAOYSA-N
MW498.61 g/mol
LogP5.34
Rot. Bonds9

About ethyl 3-(N-[2-[(4-cyanophenyl)methylsulfanyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate

ethyl 3-(N-[2-[(4-cyanophenyl)methylsulfanyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate (PubChem CID 18412288) has the molecular formula C28H26N4O3S and a molecular weight of 498.61 g/mol. Its IUPAC name is ethyl 3-(N-[2-[(4-cyanophenyl)methylsulfanyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate.

Molecular Properties

Compound Nameethyl 3-(N-[2-[(4-cyanophenyl)methylsulfanyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate
PubChem CID18412288
Molecular FormulaC28H26N4O3S
Molecular Weight498.61 g/mol
Exact Mass498.17
IUPAC Nameethyl 3-(N-[2-[(4-cyanophenyl)methylsulfanyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate
SMILESCCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(SCc1ccc(C#N)cc1)n2C)c1ccccc1
InChIInChI=1S/C28H26N4O3S/c1-3-35-26(33)15-16-32(23-7-5-4-6-8-23)27(34)22-13-14-25-24(17-22)30-28(31(25)2)36-19-21-11-9-20(18-29)10-12-21/h4-14,17H,3,15-16,19H2,1-2H3
InChIKeyJYMGNHGESNTDQP-UHFFFAOYSA-N
XLogP5.34
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-(N-[2-[(4-cyanophenoxy)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate
CID 18412642
ethyl 3-(N-[2-[(4-cyano-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate
CID 18412672
ethyl 3-[[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrobromide
CID 24999987
ethyl 3-(N-[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate;hydrochloride
CID 18412430
ethyl 3-(N-[2-[(4-cyanoanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-4-fluoroanilino)propanoate
CID 141331251
ethyl 4-(N-[2-[(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]sulfonylanilino)butanoate
CID 23302243
methyl 3-(N-[2-[2-(4-cyanophenyl)ethyl]quinazoline-7-carbonyl]anilino)propanoate
CID 18412551
ethyl 3-[[2-[(2-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 123420300
ethyl 3-[(2-methoxy-1-methylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate
CID 118909548
ethyl 3-[(1-methyl-2-propan-2-ylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate
CID 118909549
ethyl 4-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride
CID 18412677
ethyl 2-[4-benzyl-5-[(4-cyanophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetate
CID 40742465

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(N-[2-[(4-cyanophenyl)methylsulfanyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate?
The IUPAC name of ethyl 3-(N-[2-[(4-cyanophenyl)methylsulfanyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate (CID 18412288) is ethyl 3-(N-[2-[(4-cyanophenyl)methylsulfanyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate.
What is the SMILES notation for ethyl 3-(N-[2-[(4-cyanophenyl)methylsulfanyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate?
The canonical SMILES for ethyl 3-(N-[2-[(4-cyanophenyl)methylsulfanyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate is CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(SCc1ccc(C#N)cc1)n2C)c1ccccc1.
What is the InChIKey of ethyl 3-(N-[2-[(4-cyanophenyl)methylsulfanyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate?
The InChIKey is JYMGNHGESNTDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3S/c1-3-35-26(33)15-16-32(23-7-5-4-6-8-23)27(34)22-13-14-25-24(17-22)30-28(31(25)2)36-19-21-11-9-20(18-29)10-12-21/h4-14,17H,3,15-16,19H2,1-2H3.
What are the key properties of ethyl 3-(N-[2-[(4-cyanophenyl)methylsulfanyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate?
ethyl 3-(N-[2-[(4-cyanophenyl)methylsulfanyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate has a molecular weight of 498.61 g/mol, XLogP of 5.34, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(N-[2-[(4-cyanophenyl)methylsulfanyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate is sourced from PubChem (CID 18412288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).