12-amino-11-chloro-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one

C14H7ClN2OS — CID 58586123

IUPAC12-amino-11-chloro-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one
SMILESNc1c(Cl)cc2c3c(nsc13)-c1ccccc1C2=O
InChIInChI=1S/C14H7ClN2OS/c15-9-5-8-10-12(17-19-14(10)11(9)16)6-3-1-2-4-7(6)13(8)18/h1-5H,16H2
InChIKeyCRZJYHGYDSCMRJ-UHFFFAOYSA-N
MW286.74 g/mol
LogP3.74
Rot. Bonds

About 12-amino-11-chloro-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one

12-amino-11-chloro-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one (PubChem CID 58586123) has the molecular formula C14H7ClN2OS and a molecular weight of 286.74 g/mol. Its IUPAC name is 12-amino-11-chloro-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one.

Molecular Properties

Compound Name12-amino-11-chloro-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one
PubChem CID58586123
Molecular FormulaC14H7ClN2OS
Molecular Weight286.74 g/mol
Exact Mass286.00
IUPAC Name12-amino-11-chloro-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one
SMILESNc1c(Cl)cc2c3c(nsc13)-c1ccccc1C2=O
InChIInChI=1S/C14H7ClN2OS/c15-9-5-8-10-12(17-19-14(10)11(9)16)6-3-1-2-4-7(6)13(8)18/h1-5H,16H2
InChIKeyCRZJYHGYDSCMRJ-UHFFFAOYSA-N
XLogP3.74
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.74
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-amino-11-chloro-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one?
The IUPAC name of 12-amino-11-chloro-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one (CID 58586123) is 12-amino-11-chloro-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one.
What is the SMILES notation for 12-amino-11-chloro-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one?
The canonical SMILES for 12-amino-11-chloro-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one is Nc1c(Cl)cc2c3c(nsc13)-c1ccccc1C2=O.
What is the InChIKey of 12-amino-11-chloro-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one?
The InChIKey is CRZJYHGYDSCMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClN2OS/c15-9-5-8-10-12(17-19-14(10)11(9)16)6-3-1-2-4-7(6)13(8)18/h1-5H,16H2.
What are the key properties of 12-amino-11-chloro-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one?
12-amino-11-chloro-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one has a molecular weight of 286.74 g/mol, XLogP of 3.74, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-amino-11-chloro-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one is sourced from PubChem (CID 58586123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).