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

C25H27ClN4O3S — CID 93058539

IUPACethyl 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
SMILESCCOC(=O)CNC(=O)N1Cc2c(sc3c2CCN(C)C3)-n2cccc2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H27ClN4O3S/c1-3-33-22(31)13-27-25(32)30-14-19-18-10-12-28(2)15-21(18)34-24(19)29-11-4-5-20(29)23(30)16-6-8-17(26)9-7-16/h4-9,11,23H,3,10,12-15H2,1-2H3,(H,27,32)/t23-/m0/s1
InChIKeyPFBCVGWFGTXGMN-QHCPKHFHSA-N
MW499.04 g/mol
LogP4.36
Rot. Bonds4

About 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

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 (PubChem CID 93058539) has the molecular formula C25H27ClN4O3S and a molecular weight of 499.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID93058539
Molecular FormulaC25H27ClN4O3S
Molecular Weight499.04 g/mol
Exact Mass498.15
IUPAC Nameethyl 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
SMILESCCOC(=O)CNC(=O)N1Cc2c(sc3c2CCN(C)C3)-n2cccc2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H27ClN4O3S/c1-3-33-22(31)13-27-25(32)30-14-19-18-10-12-28(2)15-21(18)34-24(19)29-11-4-5-20(29)23(30)16-6-8-17(26)9-7-16/h4-9,11,23H,3,10,12-15H2,1-2H3,(H,27,32)/t23-/m0/s1
InChIKeyPFBCVGWFGTXGMN-QHCPKHFHSA-N
XLogP4.36
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.04
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
(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
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-[[(4R)-4-(4-chlorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]acetate
CID 92747143
N-[(4-fluorophenyl)methyl]-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 53028851
(7R)-N-(3-chloro-2-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 98317695
(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
(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
(7R)-N-benzyl-14-ethyl-7-(4-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 93058742
N-(2,5-dimethylphenyl)-7-(4-fluorophenyl)-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 53007475
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
methyl 3-[[(7R)-7-(4-methylsulfanylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]propanoate
CID 92873212

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CNC(=O)N1Cc2c(sc3c2CCN(C)C3)-n2cccc2[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of 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?
The InChIKey is PFBCVGWFGTXGMN-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H27ClN4O3S/c1-3-33-22(31)13-27-25(32)30-14-19-18-10-12-28(2)15-21(18)34-24(19)29-11-4-5-20(29)23(30)16-6-8-17(26)9-7-16/h4-9,11,23H,3,10,12-15H2,1-2H3,(H,27,32)/t23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 499.04 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 93058539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).