17-[(5-chlorothiophen-2-yl)methyl]-1-fluoro-5,7-dioxa-11,15,17-triazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2,4(8),9,12(19),13,15-hexaen-18-one

C19H11ClFN3O3S — CID 143657243

IUPAC17-[(5-chlorothiophen-2-yl)methyl]-1-fluoro-5,7-dioxa-11,15,17-triazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2,4(8),9,12(19),13,15-hexaen-18-one
SMILESO=C1N(Cc2ccc(Cl)s2)c2nccc3c2C1(F)c1cc2c(cc1N3)OCO2
InChIInChI=1S/C19H11ClFN3O3S/c20-15-2-1-9(28-15)7-24-17-16-11(3-4-22-17)23-12-6-14-13(26-8-27-14)5-10(12)19(16,21)18(24)25/h1-6,23H,7-8H2
InChIKeyHRHGSOSCJQREFC-UHFFFAOYSA-N
MW415.83 g/mol
LogP4.34
Rot. Bonds2

About 17-[(5-chlorothiophen-2-yl)methyl]-1-fluoro-5,7-dioxa-11,15,17-triazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2,4(8),9,12(19),13,15-hexaen-18-one

17-[(5-chlorothiophen-2-yl)methyl]-1-fluoro-5,7-dioxa-11,15,17-triazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2,4(8),9,12(19),13,15-hexaen-18-one (PubChem CID 143657243) has the molecular formula C19H11ClFN3O3S and a molecular weight of 415.83 g/mol. Its IUPAC name is 17-[(5-chlorothiophen-2-yl)methyl]-1-fluoro-5,7-dioxa-11,15,17-triazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2,4(8),9,12(19),13,15-hexaen-18-one.

Molecular Properties

Compound Name17-[(5-chlorothiophen-2-yl)methyl]-1-fluoro-5,7-dioxa-11,15,17-triazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2,4(8),9,12(19),13,15-hexaen-18-one
PubChem CID143657243
Molecular FormulaC19H11ClFN3O3S
Molecular Weight415.83 g/mol
Exact Mass415.02
IUPAC Name17-[(5-chlorothiophen-2-yl)methyl]-1-fluoro-5,7-dioxa-11,15,17-triazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2,4(8),9,12(19),13,15-hexaen-18-one
SMILESO=C1N(Cc2ccc(Cl)s2)c2nccc3c2C1(F)c1cc2c(cc1N3)OCO2
InChIInChI=1S/C19H11ClFN3O3S/c20-15-2-1-9(28-15)7-24-17-16-11(3-4-22-17)23-12-6-14-13(26-8-27-14)5-10(12)19(16,21)18(24)25/h1-6,23H,7-8H2
InChIKeyHRHGSOSCJQREFC-UHFFFAOYSA-N
XLogP4.34
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.83
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 17-[(5-chlorothiophen-2-yl)methyl]-1-fluoro-5,7-dioxa-11,15,17-triazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2,4(8),9,12(19),13,15-hexaen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-[(5-chlorothiophen-2-yl)methyl]-1-fluoro-5,7-dioxa-11,15,17-triazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2,4(8),9,12(19),13,15-hexaen-18-one?
The IUPAC name of 17-[(5-chlorothiophen-2-yl)methyl]-1-fluoro-5,7-dioxa-11,15,17-triazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2,4(8),9,12(19),13,15-hexaen-18-one (CID 143657243) is 17-[(5-chlorothiophen-2-yl)methyl]-1-fluoro-5,7-dioxa-11,15,17-triazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2,4(8),9,12(19),13,15-hexaen-18-one.
What is the SMILES notation for 17-[(5-chlorothiophen-2-yl)methyl]-1-fluoro-5,7-dioxa-11,15,17-triazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2,4(8),9,12(19),13,15-hexaen-18-one?
The canonical SMILES for 17-[(5-chlorothiophen-2-yl)methyl]-1-fluoro-5,7-dioxa-11,15,17-triazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2,4(8),9,12(19),13,15-hexaen-18-one is O=C1N(Cc2ccc(Cl)s2)c2nccc3c2C1(F)c1cc2c(cc1N3)OCO2.
What is the InChIKey of 17-[(5-chlorothiophen-2-yl)methyl]-1-fluoro-5,7-dioxa-11,15,17-triazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2,4(8),9,12(19),13,15-hexaen-18-one?
The InChIKey is HRHGSOSCJQREFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClFN3O3S/c20-15-2-1-9(28-15)7-24-17-16-11(3-4-22-17)23-12-6-14-13(26-8-27-14)5-10(12)19(16,21)18(24)25/h1-6,23H,7-8H2.
What are the key properties of 17-[(5-chlorothiophen-2-yl)methyl]-1-fluoro-5,7-dioxa-11,15,17-triazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2,4(8),9,12(19),13,15-hexaen-18-one?
17-[(5-chlorothiophen-2-yl)methyl]-1-fluoro-5,7-dioxa-11,15,17-triazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2,4(8),9,12(19),13,15-hexaen-18-one has a molecular weight of 415.83 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[(5-chlorothiophen-2-yl)methyl]-1-fluoro-5,7-dioxa-11,15,17-triazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2,4(8),9,12(19),13,15-hexaen-18-one is sourced from PubChem (CID 143657243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).