2-[2-[2-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-2,4,6,9(19),10,12(20),17-heptaen-14-yl)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate

C28H27NO6S — CID 102573179

IUPAC2-[2-[2-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-2,4,6,9(19),10,12(20),17-heptaen-14-yl)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOCCOCCN1C(=O)c2ccc3c4c2C(C=CC4c2ccccc2S3)C1=O
InChIInChI=1S/C28H27NO6S/c1-17(2)28(32)35-16-15-34-14-13-33-12-11-29-26(30)20-8-7-19-18-5-3-4-6-22(18)36-23-10-9-21(27(29)31)24(20)25(19)23/h3-10,19-20H,1,11-16H2,2H3
InChIKeySXNDHRWXCRJJNY-UHFFFAOYSA-N
MW505.59 g/mol
LogP4.07
Rot. Bonds10

About 2-[2-[2-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-2,4,6,9(19),10,12(20),17-heptaen-14-yl)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate

2-[2-[2-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-2,4,6,9(19),10,12(20),17-heptaen-14-yl)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate (PubChem CID 102573179) has the molecular formula C28H27NO6S and a molecular weight of 505.59 g/mol. Its IUPAC name is 2-[2-[2-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-2,4,6,9(19),10,12(20),17-heptaen-14-yl)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-[2-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-2,4,6,9(19),10,12(20),17-heptaen-14-yl)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
PubChem CID102573179
Molecular FormulaC28H27NO6S
Molecular Weight505.59 g/mol
Exact Mass505.16
IUPAC Name2-[2-[2-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-2,4,6,9(19),10,12(20),17-heptaen-14-yl)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOCCOCCN1C(=O)c2ccc3c4c2C(C=CC4c2ccccc2S3)C1=O
InChIInChI=1S/C28H27NO6S/c1-17(2)28(32)35-16-15-34-14-13-33-12-11-29-26(30)20-8-7-19-18-5-3-4-6-22(18)36-23-10-9-21(27(29)31)24(20)25(19)23/h3-10,19-20H,1,11-16H2,2H3
InChIKeySXNDHRWXCRJJNY-UHFFFAOYSA-N
XLogP4.07
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-2,4,6,9(19),10,12(20),17-heptaen-14-yl)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-[2-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-2,4,6,9(19),10,12(20),17-heptaen-14-yl)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate (CID 102573179) is 2-[2-[2-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-2,4,6,9(19),10,12(20),17-heptaen-14-yl)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-[2-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-2,4,6,9(19),10,12(20),17-heptaen-14-yl)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-[2-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-2,4,6,9(19),10,12(20),17-heptaen-14-yl)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOCCOCCN1C(=O)c2ccc3c4c2C(C=CC4c2ccccc2S3)C1=O.
What is the InChIKey of 2-[2-[2-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-2,4,6,9(19),10,12(20),17-heptaen-14-yl)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate?
The InChIKey is SXNDHRWXCRJJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO6S/c1-17(2)28(32)35-16-15-34-14-13-33-12-11-29-26(30)20-8-7-19-18-5-3-4-6-22(18)36-23-10-9-21(27(29)31)24(20)25(19)23/h3-10,19-20H,1,11-16H2,2H3.
What are the key properties of 2-[2-[2-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-2,4,6,9(19),10,12(20),17-heptaen-14-yl)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate?
2-[2-[2-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-2,4,6,9(19),10,12(20),17-heptaen-14-yl)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 505.59 g/mol, XLogP of 4.07, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-2,4,6,9(19),10,12(20),17-heptaen-14-yl)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 102573179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).