3-chloro-N-(8-oxo-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-6-yl)propanamide

C17H11ClN2O2S — CID 10154483

IUPAC3-chloro-N-(8-oxo-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-6-yl)propanamide
SMILESO=C(CCCl)Nc1cccc2c1C(=O)c1cccc3snc-2c13
InChIInChI=1S/C17H11ClN2O2S/c18-8-7-13(21)19-11-5-1-3-9-14(11)17(22)10-4-2-6-12-15(10)16(9)20-23-12/h1-6H,7-8H2,(H,19,21)
InChIKeyRQCCJQGOTSSUJM-UHFFFAOYSA-N
MW342.81 g/mol
LogP4.08
Rot. Bonds3

About 3-chloro-N-(8-oxo-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-6-yl)propanamide

3-chloro-N-(8-oxo-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-6-yl)propanamide (PubChem CID 10154483) has the molecular formula C17H11ClN2O2S and a molecular weight of 342.81 g/mol. Its IUPAC name is 3-chloro-N-(8-oxo-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-6-yl)propanamide.

Molecular Properties

Compound Name3-chloro-N-(8-oxo-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-6-yl)propanamide
PubChem CID10154483
Molecular FormulaC17H11ClN2O2S
Molecular Weight342.81 g/mol
Exact Mass342.02
IUPAC Name3-chloro-N-(8-oxo-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-6-yl)propanamide
SMILESO=C(CCCl)Nc1cccc2c1C(=O)c1cccc3snc-2c13
InChIInChI=1S/C17H11ClN2O2S/c18-8-7-13(21)19-11-5-1-3-9-14(11)17(22)10-4-2-6-12-15(10)16(9)20-23-12/h1-6H,7-8H2,(H,19,21)
InChIKeyRQCCJQGOTSSUJM-UHFFFAOYSA-N
XLogP4.08
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.81
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-chloro-N-(8-oxo-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-6-yl)propanamide with MolForge

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Related Compounds

6-(phenoxymethylamino)-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one
CID 21014604
3-(2-hydroxyethylamino)-N-[5-[3-(2-hydroxyethylamino)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide
CID 102155791
4-amino-N-[5-(4-aminobutanoylamino)-9,10-dioxoanthracen-1-yl]butanamide
CID 102155792
3-morpholin-4-yl-N-[5-(3-morpholin-4-ylpropanoylamino)-9,10-dioxoanthracen-1-yl]propanamide
CID 10815829
2-chloro-N-[4-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]acetamide
CID 14220963
2-bromo-N-(9,10-dioxoanthracen-1-yl)acetamide
CID 24884684
6-bromo-N-(9,10-dioxoanthracen-1-yl)hexanamide
CID 44614049
N-(9,10-dioxoanthracen-1-yl)decanamide
CID 4282760
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]-(2-hydroxyethyl)azanium
CID 7343695
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-6-yl)propanamide
CID 135398432
3-(2-methylpropylamino)-N-[8-[3-(2-methylpropylamino)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide
CID 57403934
6-(dimethylamino)-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one;14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one;N-(8-oxo-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl)benzamide
CID 160958094

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(8-oxo-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-6-yl)propanamide?
The IUPAC name of 3-chloro-N-(8-oxo-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-6-yl)propanamide (CID 10154483) is 3-chloro-N-(8-oxo-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-6-yl)propanamide.
What is the SMILES notation for 3-chloro-N-(8-oxo-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-6-yl)propanamide?
The canonical SMILES for 3-chloro-N-(8-oxo-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-6-yl)propanamide is O=C(CCCl)Nc1cccc2c1C(=O)c1cccc3snc-2c13.
What is the InChIKey of 3-chloro-N-(8-oxo-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-6-yl)propanamide?
The InChIKey is RQCCJQGOTSSUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O2S/c18-8-7-13(21)19-11-5-1-3-9-14(11)17(22)10-4-2-6-12-15(10)16(9)20-23-12/h1-6H,7-8H2,(H,19,21).
What are the key properties of 3-chloro-N-(8-oxo-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-6-yl)propanamide?
3-chloro-N-(8-oxo-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-6-yl)propanamide has a molecular weight of 342.81 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(8-oxo-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-6-yl)propanamide is sourced from PubChem (CID 10154483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).