methyl 4-chloro-2-[[(7R)-7-ethyl-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

C25H27ClN4O3S — CID 93058519

IUPACmethyl 4-chloro-2-[[(7R)-7-ethyl-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
SMILESCC[C@@H]1c2cccn2-c2sc3c(c2CN1C(=O)Nc1cc(Cl)ccc1C(=O)OC)CCN(C)C3
InChIInChI=1S/C25H27ClN4O3S/c1-4-20-21-6-5-10-29(21)23-18(16-9-11-28(2)14-22(16)34-23)13-30(20)25(32)27-19-12-15(26)7-8-17(19)24(31)33-3/h5-8,10,12,20H,4,9,11,13-14H2,1-3H3,(H,27,32)/t20-/m1/s1
InChIKeyCLKLVYZDQUVQID-HXUWFJFHSA-N
MW499.04 g/mol
LogP5.47
Rot. Bonds3

About methyl 4-chloro-2-[[(7R)-7-ethyl-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

methyl 4-chloro-2-[[(7R)-7-ethyl-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 93058519) has the molecular formula C25H27ClN4O3S and a molecular weight of 499.04 g/mol. Its IUPAC name is methyl 4-chloro-2-[[(7R)-7-ethyl-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 Namemethyl 4-chloro-2-[[(7R)-7-ethyl-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 CID93058519
Molecular FormulaC25H27ClN4O3S
Molecular Weight499.04 g/mol
Exact Mass498.15
IUPAC Namemethyl 4-chloro-2-[[(7R)-7-ethyl-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
SMILESCC[C@@H]1c2cccn2-c2sc3c(c2CN1C(=O)Nc1cc(Cl)ccc1C(=O)OC)CCN(C)C3
InChIInChI=1S/C25H27ClN4O3S/c1-4-20-21-6-5-10-29(21)23-18(16-9-11-28(2)14-22(16)34-23)13-30(20)25(32)27-19-12-15(26)7-8-17(19)24(31)33-3/h5-8,10,12,20H,4,9,11,13-14H2,1-3H3,(H,27,32)/t20-/m1/s1
InChIKeyCLKLVYZDQUVQID-HXUWFJFHSA-N
XLogP5.47
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.04
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-chloro-2-[[(7R)-7-ethyl-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

methyl 4-chloro-2-[[(4S)-4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate
CID 92747582
methyl 4-chloro-2-[[7-(3-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 20948079
(7R)-7-(3-chlorophenyl)-N-(2-ethylphenyl)-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 93058724
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
(7R)-N-(2-chlorophenyl)-7,14-dimethyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92891736
N-(2,4-dimethoxyphenyl)-7-ethyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 50792390
(7S)-N-(2,5-dimethoxyphenyl)-7-ethyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92749816
(7R)-N-(2,4-difluorophenyl)-7-ethyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873516
(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
(7R)-N-(2-chloro-4-methylphenyl)-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 98317665
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
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[[(7R)-7-ethyl-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 methyl 4-chloro-2-[[(7R)-7-ethyl-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 93058519) is methyl 4-chloro-2-[[(7R)-7-ethyl-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 methyl 4-chloro-2-[[(7R)-7-ethyl-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 methyl 4-chloro-2-[[(7R)-7-ethyl-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 CC[C@@H]1c2cccn2-c2sc3c(c2CN1C(=O)Nc1cc(Cl)ccc1C(=O)OC)CCN(C)C3.
What is the InChIKey of methyl 4-chloro-2-[[(7R)-7-ethyl-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 CLKLVYZDQUVQID-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H27ClN4O3S/c1-4-20-21-6-5-10-29(21)23-18(16-9-11-28(2)14-22(16)34-23)13-30(20)25(32)27-19-12-15(26)7-8-17(19)24(31)33-3/h5-8,10,12,20H,4,9,11,13-14H2,1-3H3,(H,27,32)/t20-/m1/s1.
What are the key properties of methyl 4-chloro-2-[[(7R)-7-ethyl-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?
methyl 4-chloro-2-[[(7R)-7-ethyl-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 499.04 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[[(7R)-7-ethyl-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 93058519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).