ethyl 3-[[(7R)-7-(4-chlorophenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate

C30H29ClN4O3S — CID 92906593

IUPACethyl 3-[[(7R)-7-(4-chlorophenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)N2Cc3c(sc4c3CCN(C)C4)-n3cccc3[C@H]2c2ccc(Cl)cc2)c1
InChIInChI=1S/C30H29ClN4O3S/c1-3-38-29(36)20-6-4-7-22(16-20)32-30(37)35-17-24-23-13-15-33(2)18-26(23)39-28(24)34-14-5-8-25(34)27(35)19-9-11-21(31)12-10-19/h4-12,14,16,27H,3,13,15,17-18H2,1-2H3,(H,32,37)/t27-/m1/s1
InChIKeyCIPFWMDWYHBFSF-HHHXNRCGSA-N
MW561.11 g/mol
LogP6.49
Rot. Bonds4

About ethyl 3-[[(7R)-7-(4-chlorophenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate

ethyl 3-[[(7R)-7-(4-chlorophenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate (PubChem CID 92906593) has the molecular formula C30H29ClN4O3S and a molecular weight of 561.11 g/mol. Its IUPAC name is ethyl 3-[[(7R)-7-(4-chlorophenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(7R)-7-(4-chlorophenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate
PubChem CID92906593
Molecular FormulaC30H29ClN4O3S
Molecular Weight561.11 g/mol
Exact Mass560.16
IUPAC Nameethyl 3-[[(7R)-7-(4-chlorophenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)N2Cc3c(sc4c3CCN(C)C4)-n3cccc3[C@H]2c2ccc(Cl)cc2)c1
InChIInChI=1S/C30H29ClN4O3S/c1-3-38-29(36)20-6-4-7-22(16-20)32-30(37)35-17-24-23-13-15-33(2)18-26(23)39-28(24)34-14-5-8-25(34)27(35)19-9-11-21(31)12-10-19/h4-12,14,16,27H,3,13,15,17-18H2,1-2H3,(H,32,37)/t27-/m1/s1
InChIKeyCIPFWMDWYHBFSF-HHHXNRCGSA-N
XLogP6.49
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.11
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[[(7R)-7-(4-chlorophenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate with MolForge

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Related Compounds

7-(4-chlorophenyl)-14-methyl-N-(3-methylphenyl)-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 53028862
(7S)-7-(4-chlorophenyl)-14-methyl-N-phenyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 93058537
ethyl 2-[[(7S)-7-(4-chlorophenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]acetate
CID 93058539
ethyl 3-[[(7S)-7-(3-chlorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate
CID 98220898
ethyl 3-[[(7R)-7-(4-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate
CID 98220627
ethyl 3-[[(7S)-7-(4-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate
CID 98220626
ethyl 3-[[(7R)-7-(4-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate
CID 98220755
7-(4-fluorophenyl)-N-(3-methoxyphenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 53028865
(7S)-N-(3-fluorophenyl)-7-(4-methoxyphenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 93058631
N-(3-fluorophenyl)-7-(4-methoxyphenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 53028852
ethyl 4-[[(7S)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate
CID 92724701
methyl 3-[[(7S)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate
CID 92724711

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(7R)-7-(4-chlorophenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-[[(7R)-7-(4-chlorophenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate (CID 92906593) is ethyl 3-[[(7R)-7-(4-chlorophenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[(7R)-7-(4-chlorophenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[(7R)-7-(4-chlorophenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)N2Cc3c(sc4c3CCN(C)C4)-n3cccc3[C@H]2c2ccc(Cl)cc2)c1.
What is the InChIKey of ethyl 3-[[(7R)-7-(4-chlorophenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate?
The InChIKey is CIPFWMDWYHBFSF-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H29ClN4O3S/c1-3-38-29(36)20-6-4-7-22(16-20)32-30(37)35-17-24-23-13-15-33(2)18-26(23)39-28(24)34-14-5-8-25(34)27(35)19-9-11-21(31)12-10-19/h4-12,14,16,27H,3,13,15,17-18H2,1-2H3,(H,32,37)/t27-/m1/s1.
What are the key properties of ethyl 3-[[(7R)-7-(4-chlorophenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate?
ethyl 3-[[(7R)-7-(4-chlorophenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate has a molecular weight of 561.11 g/mol, XLogP of 6.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(7R)-7-(4-chlorophenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate is sourced from PubChem (CID 92906593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).