ethyl 5-[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate

C28H30ClN5O4S — CID 118040798

IUPACethyl 5-[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)c1ccc2c(c1)nc(CNc1ccc(C(N)NC(=O)c3ccc(Cl)s3)cc1)n2C
InChIInChI=1S/C28H30ClN5O4S/c1-3-38-26(36)6-4-5-22(35)18-9-12-21-20(15-18)32-25(34(21)2)16-31-19-10-7-17(8-11-19)27(30)33-28(37)23-13-14-24(29)39-23/h7-15,27,31H,3-6,16,30H2,1-2H3,(H,33,37)
InChIKeyDJGUKAHLJPVZPE-UHFFFAOYSA-N
MW568.10 g/mol
LogP5.20
Rot. Bonds12

About ethyl 5-[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate

ethyl 5-[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate (PubChem CID 118040798) has the molecular formula C28H30ClN5O4S and a molecular weight of 568.10 g/mol. Its IUPAC name is ethyl 5-[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate
PubChem CID118040798
Molecular FormulaC28H30ClN5O4S
Molecular Weight568.10 g/mol
Exact Mass567.17
IUPAC Nameethyl 5-[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)c1ccc2c(c1)nc(CNc1ccc(C(N)NC(=O)c3ccc(Cl)s3)cc1)n2C
InChIInChI=1S/C28H30ClN5O4S/c1-3-38-26(36)6-4-5-22(35)18-9-12-21-20(15-18)32-25(34(21)2)16-31-19-10-7-17(8-11-19)27(30)33-28(37)23-13-14-24(29)39-23/h7-15,27,31H,3-6,16,30H2,1-2H3,(H,33,37)
InChIKeyDJGUKAHLJPVZPE-UHFFFAOYSA-N
XLogP5.20
TPSA128.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.10
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate?
The IUPAC name of ethyl 5-[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate (CID 118040798) is ethyl 5-[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate.
What is the SMILES notation for ethyl 5-[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate?
The canonical SMILES for ethyl 5-[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate is CCOC(=O)CCCC(=O)c1ccc2c(c1)nc(CNc1ccc(C(N)NC(=O)c3ccc(Cl)s3)cc1)n2C.
What is the InChIKey of ethyl 5-[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate?
The InChIKey is DJGUKAHLJPVZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O4S/c1-3-38-26(36)6-4-5-22(35)18-9-12-21-20(15-18)32-25(34(21)2)16-31-19-10-7-17(8-11-19)27(30)33-28(37)23-13-14-24(29)39-23/h7-15,27,31H,3-6,16,30H2,1-2H3,(H,33,37).
What are the key properties of ethyl 5-[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate?
ethyl 5-[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate has a molecular weight of 568.10 g/mol, XLogP of 5.20, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate is sourced from PubChem (CID 118040798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).