(1S)-N-(2-bromoethyl)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide

C13H15BrN4O3S — CID 129275047

IUPAC(1S)-N-(2-bromoethyl)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide
SMILESC=CCON1C(=O)N2C[C@H]1c1scnc1C2C(=O)NCCBr
InChIInChI=1S/C13H15BrN4O3S/c1-2-5-21-18-8-6-17(13(18)20)10(12(19)15-4-3-14)9-11(8)22-7-16-9/h2,7-8,10H,1,3-6H2,(H,15,19)/t8-,10?/m0/s1
InChIKeyJDXGTVYPSKJTAW-PEHGTWAWSA-N
MW387.26 g/mol
LogP1.61
Rot. Bonds6

About (1S)-N-(2-bromoethyl)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide

(1S)-N-(2-bromoethyl)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide (PubChem CID 129275047) has the molecular formula C13H15BrN4O3S and a molecular weight of 387.26 g/mol. Its IUPAC name is (1S)-N-(2-bromoethyl)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide.

Molecular Properties

Compound Name(1S)-N-(2-bromoethyl)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide
PubChem CID129275047
Molecular FormulaC13H15BrN4O3S
Molecular Weight387.26 g/mol
Exact Mass386.00
IUPAC Name(1S)-N-(2-bromoethyl)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide
SMILESC=CCON1C(=O)N2C[C@H]1c1scnc1C2C(=O)NCCBr
InChIInChI=1S/C13H15BrN4O3S/c1-2-5-21-18-8-6-17(13(18)20)10(12(19)15-4-3-14)9-11(8)22-7-16-9/h2,7-8,10H,1,3-6H2,(H,15,19)/t8-,10?/m0/s1
InChIKeyJDXGTVYPSKJTAW-PEHGTWAWSA-N
XLogP1.61
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.26
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,7S)-N-(2-azidoethyl)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide
CID 129275059
N-(2-azidoethyl)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide
CID 129275061
(1S)-N-(2-azidoethyl)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide
CID 129275067
(1S,7S)-N-(2-bromoethyl)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide
CID 129275068
N-(2-bromoethyl)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide
CID 129275069
(1S,7S)-7-(4,5-dihydro-1H-imidazol-2-yl)-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one
CID 129275103
tert-butyl N-(2-azidoethyl)-N-[(1S,7S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carbonyl]carbamate
CID 129307338
(1S)-9-oxo-10-prop-2-enoxy-N-propyl-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide
CID 129307340
(7S)-N-(2-azidoethyl)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide
CID 129307344
7-(4,5-dihydro-1H-imidazol-2-yl)-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one
CID 129307346
(7S)-7-(4,5-dihydro-1H-imidazol-2-yl)-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one
CID 129309192
(1R,7S)-N-(2-azidoethyl)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide
CID 141630382

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(2-bromoethyl)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide?
The IUPAC name of (1S)-N-(2-bromoethyl)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide (CID 129275047) is (1S)-N-(2-bromoethyl)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide.
What is the SMILES notation for (1S)-N-(2-bromoethyl)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide?
The canonical SMILES for (1S)-N-(2-bromoethyl)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide is C=CCON1C(=O)N2C[C@H]1c1scnc1C2C(=O)NCCBr.
What is the InChIKey of (1S)-N-(2-bromoethyl)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide?
The InChIKey is JDXGTVYPSKJTAW-PEHGTWAWSA-N. The full InChI is InChI=1S/C13H15BrN4O3S/c1-2-5-21-18-8-6-17(13(18)20)10(12(19)15-4-3-14)9-11(8)22-7-16-9/h2,7-8,10H,1,3-6H2,(H,15,19)/t8-,10?/m0/s1.
What are the key properties of (1S)-N-(2-bromoethyl)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide?
(1S)-N-(2-bromoethyl)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide has a molecular weight of 387.26 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(2-bromoethyl)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide is sourced from PubChem (CID 129275047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).